REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ci1_1_A DATA FIRST_RESID 7 DATA SEQUENCE ATFGRATHVV VRALPESLAQ QALRRTKGDE VDFARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVQLPA DESLPDCVFV EDVAVVXEET ALITRPGAPS RRKEADMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VVDALHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD TAANCIYLNI PSKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSNSELEK VDGLLTXSSV LINKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.672 177.584 0.146 0.000 1.274 7 A CA 0.000 52.120 52.037 0.139 0.000 0.836 7 A CB 0.000 19.087 19.000 0.146 0.000 0.831 8 T N 1.825 116.445 114.554 0.110 0.000 2.752 8 T HA 0.395 4.822 4.350 0.129 0.000 0.295 8 T C -0.036 174.745 174.700 0.135 0.000 0.923 8 T CA 0.514 62.684 62.100 0.117 0.000 1.112 8 T CB -0.547 68.365 68.868 0.072 0.000 0.884 8 T HN 0.643 nan 8.240 nan 0.000 0.525 9 F N 3.259 123.249 119.950 0.068 0.000 2.578 9 F HA 0.396 4.998 4.527 0.125 0.000 0.381 9 F C 1.389 177.264 175.800 0.125 0.000 1.069 9 F CA 0.606 58.658 58.000 0.087 0.000 1.231 9 F CB -0.125 38.901 39.000 0.043 0.000 1.086 9 F HN 0.819 nan 8.300 nan 0.000 0.564 10 G N 4.516 112.834 108.800 -0.804 0.000 2.179 10 G HA2 -0.283 3.755 3.960 0.129 0.000 0.260 10 G HA3 -0.283 3.755 3.960 0.129 0.000 0.260 10 G C 0.620 175.295 174.900 -0.375 0.000 0.977 10 G CA -0.069 44.640 45.100 -0.652 0.000 0.641 10 G HN 0.705 nan 8.290 nan 0.000 0.533 11 R N 0.589 120.959 120.500 -0.216 0.000 2.490 11 R HA 0.614 5.032 4.340 0.129 0.000 0.280 11 R C 0.275 176.502 176.300 -0.122 0.000 1.077 11 R CA 0.839 56.853 56.100 -0.143 0.000 1.065 11 R CB 1.175 31.436 30.300 -0.064 0.000 1.003 11 R HN 0.773 nan 8.270 nan 0.000 0.470 12 A N 0.750 123.507 122.820 -0.106 0.000 2.556 12 A HA 0.455 4.852 4.320 0.129 0.000 0.294 12 A C 0.358 177.919 177.584 -0.038 0.000 1.091 12 A CA -0.522 51.476 52.037 -0.065 0.000 0.704 12 A CB 1.748 20.696 19.000 -0.086 0.000 1.300 12 A HN 0.736 nan 8.150 nan 0.000 0.406 13 T N -2.343 112.229 114.554 0.029 0.000 2.964 13 T HA 0.387 4.815 4.350 0.129 0.000 0.250 13 T C 0.293 174.932 174.700 -0.101 0.000 0.982 13 T CA 0.652 62.762 62.100 0.016 0.000 0.959 13 T CB -0.213 68.751 68.868 0.160 0.000 1.141 13 T HN 0.684 nan 8.240 nan 0.000 0.494 14 H N -0.358 118.685 119.070 -0.044 0.000 2.928 14 H HA 0.836 5.468 4.556 0.128 0.000 0.371 14 H C -1.463 173.842 175.328 -0.038 0.000 1.186 14 H CA -0.814 55.213 56.048 -0.035 0.000 1.134 14 H CB 2.305 32.054 29.762 -0.021 0.000 1.824 14 H HN 0.168 nan 8.280 nan 0.000 0.554 15 V N 2.088 122.051 119.914 0.081 0.000 2.851 15 V HA 0.480 4.677 4.120 0.129 0.000 0.307 15 V C -1.378 174.751 176.094 0.058 0.000 1.129 15 V CA -0.624 61.701 62.300 0.042 0.000 0.932 15 V CB 2.009 33.824 31.823 -0.014 0.000 1.024 15 V HN 0.577 nan 8.190 nan 0.000 0.426 16 V N 6.968 126.920 119.914 0.063 0.000 2.427 16 V HA 0.739 4.936 4.120 0.129 0.000 0.286 16 V C 0.045 176.192 176.094 0.087 0.000 1.034 16 V CA 0.009 62.349 62.300 0.068 0.000 0.893 16 V CB 1.526 33.385 31.823 0.060 0.000 0.982 16 V HN 0.976 nan 8.190 nan 0.000 0.452 17 V N 2.941 122.913 119.914 0.097 0.000 3.141 17 V HA 0.858 5.055 4.120 0.129 0.000 0.312 17 V C -0.748 175.422 176.094 0.127 0.000 1.157 17 V CA -1.123 61.262 62.300 0.141 0.000 1.041 17 V CB 2.303 34.220 31.823 0.157 0.000 1.071 17 V HN 0.883 nan 8.190 nan 0.000 0.441 18 R N 0.862 121.450 120.500 0.145 0.000 2.584 18 R HA 0.787 5.205 4.340 0.129 0.000 0.276 18 R C -0.363 175.907 176.300 -0.050 0.000 1.046 18 R CA 0.066 56.196 56.100 0.051 0.000 0.906 18 R CB 2.046 32.350 30.300 0.007 0.000 1.215 18 R HN 1.488 nan 8.270 nan 0.000 0.449 19 A N 3.545 126.322 122.820 -0.072 0.000 2.425 19 A HA 0.316 4.713 4.320 0.129 0.000 0.242 19 A C -0.584 176.840 177.584 -0.266 0.000 1.077 19 A CA -0.266 51.650 52.037 -0.201 0.000 0.781 19 A CB 0.184 19.143 19.000 -0.068 0.000 1.020 19 A HN 0.514 nan 8.150 nan 0.000 0.494 20 L N 3.454 124.467 121.223 -0.349 0.000 2.367 20 L HA 0.331 4.749 4.340 0.129 0.000 0.275 20 L C -1.693 175.213 176.870 0.060 0.000 1.129 20 L CA -0.864 53.867 54.840 -0.183 0.000 0.839 20 L CB 0.331 42.273 42.059 -0.194 0.000 1.133 20 L HN 0.507 nan 8.230 nan 0.000 0.453 21 P HA 0.172 nan 4.420 nan 0.000 0.282 21 P C -0.021 177.234 177.300 -0.075 0.000 1.249 21 P CA -0.519 62.587 63.100 0.011 0.000 0.806 21 P CB 0.996 32.671 31.700 -0.042 0.000 0.984 22 E N 0.777 120.796 120.200 -0.301 0.000 2.160 22 E HA -0.161 4.267 4.350 0.129 0.000 0.195 22 E C 1.769 178.035 176.600 -0.557 0.000 0.991 22 E CA 1.800 57.708 56.400 -0.819 0.000 0.810 22 E CB -0.249 29.140 29.700 -0.519 0.000 0.742 22 E HN 0.557 nan 8.360 nan 0.000 0.466 23 S N 1.074 116.613 115.700 -0.268 0.000 2.469 23 S HA -0.138 4.409 4.470 0.129 0.000 0.238 23 S C 1.975 176.513 174.600 -0.103 0.000 0.998 23 S CA 0.495 58.600 58.200 -0.158 0.000 0.957 23 S CB -0.374 62.770 63.200 -0.092 0.000 0.764 23 S HN 0.274 nan 8.310 nan 0.000 0.514 24 L N 1.375 122.552 121.223 -0.076 0.000 2.042 24 L HA -0.103 4.315 4.340 0.129 0.000 0.210 24 L C 2.741 179.638 176.870 0.045 0.000 1.076 24 L CA 1.641 56.498 54.840 0.027 0.000 0.749 24 L CB -0.886 41.240 42.059 0.112 0.000 0.893 24 L HN 0.389 nan 8.230 nan 0.000 0.432 25 A N -0.745 122.081 122.820 0.010 0.000 1.883 25 A HA -0.288 4.109 4.320 0.129 0.000 0.217 25 A C 2.156 179.755 177.584 0.025 0.000 1.186 25 A CA 2.212 54.284 52.037 0.059 0.000 0.624 25 A CB -0.550 18.466 19.000 0.027 0.000 0.822 25 A HN 0.699 nan 8.150 nan 0.000 0.444 26 Q N -1.723 118.067 119.800 -0.016 0.000 2.373 26 Q HA 0.046 4.463 4.340 0.129 0.000 0.210 26 Q C 1.692 177.692 176.000 0.001 0.000 0.913 26 Q CA 0.848 56.646 55.803 -0.008 0.000 0.911 26 Q CB 0.251 28.973 28.738 -0.027 0.000 1.040 26 Q HN 0.775 nan 8.270 nan 0.000 0.521 27 Q N -0.426 119.373 119.800 -0.002 0.000 2.280 27 Q HA 0.299 4.716 4.340 0.129 0.000 0.228 27 Q C 0.008 176.024 176.000 0.027 0.000 0.857 27 Q CA -0.229 55.576 55.803 0.004 0.000 0.939 27 Q CB 1.061 29.792 28.738 -0.012 0.000 1.114 27 Q HN 0.102 nan 8.270 nan 0.000 0.514 28 A N 1.311 124.160 122.820 0.049 0.000 2.445 28 A HA 0.261 4.659 4.320 0.129 0.000 0.242 28 A C 0.015 177.644 177.584 0.076 0.000 1.075 28 A CA -0.289 51.800 52.037 0.088 0.000 0.777 28 A CB 0.134 19.223 19.000 0.149 0.000 1.013 28 A HN 0.305 nan 8.150 nan 0.000 0.493 29 L N 2.296 123.565 121.223 0.075 0.000 2.453 29 L HA 0.367 4.785 4.340 0.129 0.000 0.272 29 L C 0.941 177.830 176.870 0.032 0.000 1.182 29 L CA 0.366 55.232 54.840 0.043 0.000 0.858 29 L CB 0.084 42.162 42.059 0.032 0.000 1.120 29 L HN 0.920 nan 8.230 nan 0.000 0.474 30 R N 2.243 122.752 120.500 0.014 0.000 2.561 30 R HA 0.405 4.822 4.340 0.129 0.000 0.266 30 R C -0.320 175.977 176.300 -0.005 0.000 1.091 30 R CA -0.951 55.151 56.100 0.003 0.000 0.927 30 R CB 1.339 31.653 30.300 0.022 0.000 1.240 30 R HN 0.452 nan 8.270 nan 0.000 0.449 31 R N 0.335 120.825 120.500 -0.017 0.000 2.093 31 R HA 0.069 4.487 4.340 0.129 0.000 0.224 31 R C 0.007 176.306 176.300 -0.002 0.000 1.101 31 R CA 1.313 57.404 56.100 -0.014 0.000 0.979 31 R CB 0.237 30.523 30.300 -0.024 0.000 0.877 31 R HN 0.547 nan 8.270 nan 0.000 0.441 32 T N 1.663 116.220 114.554 0.004 0.000 2.771 32 T HA 0.227 4.654 4.350 0.129 0.000 0.281 32 T C -0.342 174.367 174.700 0.015 0.000 0.982 32 T CA -0.686 61.421 62.100 0.011 0.000 0.978 32 T CB 1.622 70.500 68.868 0.017 0.000 0.930 32 T HN -0.161 nan 8.240 nan 0.000 0.447 33 K N 3.277 123.685 120.400 0.013 0.000 2.518 33 K HA 0.339 4.737 4.320 0.129 0.000 0.244 33 K C 0.835 177.444 176.600 0.016 0.000 1.232 33 K CA -0.299 55.997 56.287 0.015 0.000 1.189 33 K CB 0.303 32.810 32.500 0.012 0.000 1.737 33 K HN 0.762 nan 8.250 nan 0.000 0.333 34 G N 0.338 109.150 108.800 0.020 0.000 2.849 34 G HA2 0.109 4.147 3.960 0.129 0.000 0.174 34 G HA3 0.109 4.147 3.960 0.129 0.000 0.174 34 G C -0.543 174.369 174.900 0.021 0.000 1.370 34 G CA -0.524 44.588 45.100 0.020 0.000 1.040 34 G HN 0.255 nan 8.290 nan 0.000 0.582 35 D N 1.527 121.940 120.400 0.020 0.000 2.525 35 D HA 0.133 4.850 4.640 0.129 0.000 0.235 35 D C 0.884 177.200 176.300 0.027 0.000 1.137 35 D CA 0.229 54.241 54.000 0.020 0.000 0.868 35 D CB 0.593 41.403 40.800 0.017 0.000 1.180 35 D HN 0.383 nan 8.370 nan 0.000 0.465 36 E N 0.784 120.999 120.200 0.026 0.000 2.418 36 E HA 0.024 4.451 4.350 0.129 0.000 0.261 36 E C -0.210 176.416 176.600 0.044 0.000 1.070 36 E CA -0.410 56.011 56.400 0.034 0.000 0.931 36 E CB 0.369 30.086 29.700 0.030 0.000 0.954 36 E HN 0.030 nan 8.360 nan 0.000 0.439 37 V N 2.285 122.235 119.914 0.061 0.000 2.572 37 V HA -0.054 4.144 4.120 0.129 0.000 0.291 37 V C 0.495 176.643 176.094 0.089 0.000 1.039 37 V CA -0.014 62.335 62.300 0.081 0.000 1.055 37 V CB 0.857 32.750 31.823 0.117 0.000 0.969 37 V HN 0.656 nan 8.190 nan 0.000 0.482 38 D N 3.743 124.186 120.400 0.070 0.000 2.411 38 D HA 0.078 4.795 4.640 0.129 0.000 0.225 38 D C 0.542 176.890 176.300 0.080 0.000 1.156 38 D CA -0.337 53.705 54.000 0.069 0.000 0.874 38 D CB 0.590 41.408 40.800 0.031 0.000 1.034 38 D HN 0.401 nan 8.370 nan 0.000 0.502 39 F N 4.100 124.045 119.950 -0.008 0.000 2.102 39 F HA -0.099 4.508 4.527 0.133 0.000 0.298 39 F C 2.082 177.872 175.800 -0.017 0.000 1.105 39 F CA 1.669 59.659 58.000 -0.017 0.000 1.239 39 F CB -0.131 38.856 39.000 -0.022 0.000 0.991 39 F HN 0.459 nan 8.300 nan 0.000 0.474 40 A N 0.366 123.172 122.820 -0.023 0.000 1.908 40 A HA -0.239 4.159 4.320 0.129 0.000 0.218 40 A C 2.384 179.881 177.584 -0.145 0.000 1.181 40 A CA 1.874 53.851 52.037 -0.099 0.000 0.627 40 A CB -0.874 18.129 19.000 0.006 0.000 0.818 40 A HN 0.473 nan 8.150 nan 0.000 0.445 41 R N -0.535 119.909 120.500 -0.093 0.000 2.092 41 R HA -0.036 4.382 4.340 0.129 0.000 0.231 41 R C 2.306 178.536 176.300 -0.117 0.000 1.119 41 R CA 1.288 57.341 56.100 -0.078 0.000 0.970 41 R CB -0.397 29.881 30.300 -0.037 0.000 0.864 41 R HN 0.434 nan 8.270 nan 0.000 0.440 42 A N 1.154 123.869 122.820 -0.175 0.000 1.908 42 A HA -0.212 4.185 4.320 0.129 0.000 0.218 42 A C 1.900 179.328 177.584 -0.260 0.000 1.181 42 A CA 1.740 53.654 52.037 -0.204 0.000 0.627 42 A CB -0.487 18.372 19.000 -0.234 0.000 0.818 42 A HN 0.509 nan 8.150 nan 0.000 0.445 43 E N -0.591 119.355 120.200 -0.422 0.000 2.077 43 E HA -0.200 4.228 4.350 0.129 0.000 0.193 43 E C 2.359 178.891 176.600 -0.113 0.000 0.989 43 E CA 1.172 57.379 56.400 -0.321 0.000 0.800 43 E CB -0.192 29.272 29.700 -0.394 0.000 0.746 43 E HN 0.552 nan 8.360 nan 0.000 0.452 44 R N 0.697 121.136 120.500 -0.101 0.000 2.081 44 R HA -0.152 4.265 4.340 0.129 0.000 0.235 44 R C 2.421 178.711 176.300 -0.016 0.000 1.131 44 R CA 1.274 57.348 56.100 -0.044 0.000 0.960 44 R CB -0.237 30.038 30.300 -0.041 0.000 0.856 44 R HN 0.266 nan 8.270 nan 0.000 0.436 45 Q N -0.634 119.152 119.800 -0.024 0.000 2.084 45 Q HA -0.225 4.193 4.340 0.129 0.000 0.202 45 Q C 1.998 178.018 176.000 0.034 0.000 0.978 45 Q CA 1.754 57.558 55.803 0.002 0.000 0.844 45 Q CB -0.217 28.515 28.738 -0.010 0.000 0.898 45 Q HN 0.493 nan 8.270 nan 0.000 0.426 46 H N 0.642 119.660 119.070 -0.087 0.000 2.353 46 H HA -0.131 4.499 4.556 0.123 0.000 0.300 46 H C 2.172 177.508 175.328 0.014 0.000 1.090 46 H CA 1.923 57.923 56.048 -0.080 0.000 1.327 46 H CB 0.114 29.790 29.762 -0.142 0.000 1.383 46 H HN 0.183 nan 8.280 nan 0.000 0.508 47 Q N 0.143 119.974 119.800 0.051 0.000 2.061 47 Q HA -0.160 4.257 4.340 0.129 0.000 0.204 47 Q C 2.285 178.271 176.000 -0.024 0.000 0.984 47 Q CA 1.926 57.729 55.803 0.000 0.000 0.846 47 Q CB -0.076 28.673 28.738 0.018 0.000 0.902 47 Q HN 0.580 nan 8.270 nan 0.000 0.421 48 L N -0.416 120.807 121.223 -0.000 0.000 2.046 48 L HA -0.198 4.219 4.340 0.129 0.000 0.208 48 L C 2.451 179.327 176.870 0.010 0.000 1.077 48 L CA 1.415 56.254 54.840 -0.002 0.000 0.747 48 L CB -0.710 41.351 42.059 0.003 0.000 0.896 48 L HN 0.378 nan 8.230 nan 0.000 0.432 49 Y N 0.592 120.817 120.300 -0.125 0.000 2.097 49 Y HA -0.266 4.344 4.550 0.100 0.000 0.282 49 Y C 2.453 178.253 175.900 -0.168 0.000 1.152 49 Y CA 1.889 59.907 58.100 -0.138 0.000 1.136 49 Y CB -0.221 38.156 38.460 -0.137 0.000 0.975 49 Y HN -0.168 nan 8.280 nan 0.000 0.498 50 V N 0.317 120.214 119.914 -0.029 0.000 2.407 50 V HA -0.269 3.929 4.120 0.129 0.000 0.248 50 V C 2.605 178.627 176.094 -0.120 0.000 1.055 50 V CA 1.885 64.112 62.300 -0.120 0.000 1.049 50 V CB -1.560 30.166 31.823 -0.162 0.000 0.662 50 V HN 0.670 nan 8.190 nan 0.000 0.455 51 G N -0.276 108.470 108.800 -0.090 0.000 2.422 51 G HA2 -0.187 3.850 3.960 0.129 0.000 0.218 51 G HA3 -0.187 3.850 3.960 0.129 0.000 0.218 51 G C 1.651 176.492 174.900 -0.099 0.000 1.146 51 G CA 1.169 46.222 45.100 -0.078 0.000 0.769 51 G HN 0.384 nan 8.290 nan 0.000 0.547 52 V N 0.881 120.720 119.914 -0.126 0.000 2.261 52 V HA -0.135 4.063 4.120 0.129 0.000 0.246 52 V C 2.918 178.910 176.094 -0.170 0.000 1.047 52 V CA 1.580 63.792 62.300 -0.146 0.000 1.015 52 V CB -0.452 31.267 31.823 -0.173 0.000 0.642 52 V HN 0.347 nan 8.190 nan 0.000 0.446 53 L N -0.064 121.023 121.223 -0.227 0.000 2.056 53 L HA -0.048 4.370 4.340 0.129 0.000 0.207 53 L C 2.469 179.248 176.870 -0.151 0.000 1.078 53 L CA 1.797 56.508 54.840 -0.216 0.000 0.749 53 L CB -0.940 40.956 42.059 -0.271 0.000 0.901 53 L HN 0.476 nan 8.230 nan 0.000 0.433 54 G N -1.774 106.949 108.800 -0.128 0.000 2.564 54 G HA2 -0.170 3.867 3.960 0.129 0.000 0.212 54 G HA3 -0.170 3.867 3.960 0.129 0.000 0.212 54 G C 1.711 176.559 174.900 -0.088 0.000 1.199 54 G CA 0.693 45.732 45.100 -0.101 0.000 0.832 54 G HN 0.265 nan 8.290 nan 0.000 0.565 55 S N -0.116 115.537 115.700 -0.078 0.000 2.345 55 S HA -0.045 4.502 4.470 0.129 0.000 0.219 55 S C 2.255 176.817 174.600 -0.064 0.000 1.031 55 S CA 1.927 60.089 58.200 -0.063 0.000 0.984 55 S CB -0.287 62.881 63.200 -0.053 0.000 0.874 55 S HN 0.346 nan 8.310 nan 0.000 0.451 56 K N 0.208 120.565 120.400 -0.071 0.000 2.031 56 K HA 0.094 4.492 4.320 0.129 0.000 0.205 56 K C 1.960 178.517 176.600 -0.070 0.000 1.049 56 K CA 1.262 57.509 56.287 -0.066 0.000 0.939 56 K CB -0.203 32.256 32.500 -0.069 0.000 0.717 56 K HN 0.395 nan 8.250 nan 0.000 0.438 57 L N -0.656 120.513 121.223 -0.089 0.000 2.509 57 L HA 0.170 4.588 4.340 0.129 0.000 0.222 57 L C 1.138 177.953 176.870 -0.091 0.000 1.123 57 L CA 0.528 55.312 54.840 -0.093 0.000 0.856 57 L CB 0.258 42.247 42.059 -0.116 0.000 0.985 57 L HN 0.620 nan 8.230 nan 0.000 0.456 58 G N 0.703 109.448 108.800 -0.091 0.000 2.141 58 G HA2 -0.254 3.783 3.960 0.129 0.000 0.242 58 G HA3 -0.254 3.783 3.960 0.129 0.000 0.242 58 G C 0.229 175.060 174.900 -0.115 0.000 0.982 58 G CA -0.259 44.787 45.100 -0.091 0.000 0.662 58 G HN 0.197 nan 8.290 nan 0.000 0.527 59 L N 0.548 121.695 121.223 -0.127 0.000 2.439 59 L HA 0.298 4.716 4.340 0.129 0.000 0.269 59 L C 0.727 177.492 176.870 -0.175 0.000 1.179 59 L CA -0.546 54.203 54.840 -0.153 0.000 0.828 59 L CB 0.494 42.474 42.059 -0.131 0.000 1.106 59 L HN 0.077 nan 8.230 nan 0.000 0.467 60 Q N 2.606 122.236 119.800 -0.283 0.000 2.296 60 Q HA 0.233 4.650 4.340 0.129 0.000 0.263 60 Q C -0.557 175.365 176.000 -0.129 0.000 1.026 60 Q CA -0.142 55.499 55.803 -0.270 0.000 0.912 60 Q CB 1.240 29.645 28.738 -0.555 0.000 1.198 60 Q HN 0.319 nan 8.270 nan 0.000 0.407 61 V N 3.436 123.312 119.914 -0.063 0.000 2.439 61 V HA 0.268 4.465 4.120 0.129 0.000 0.282 61 V C 0.182 176.288 176.094 0.021 0.000 1.039 61 V CA -0.664 61.626 62.300 -0.017 0.000 0.913 61 V CB 1.743 33.551 31.823 -0.026 0.000 0.983 61 V HN 0.434 nan 8.190 nan 0.000 0.460 62 V N 5.297 125.239 119.914 0.046 0.000 2.328 62 V HA 0.376 4.574 4.120 0.129 0.000 0.278 62 V C -0.068 176.056 176.094 0.051 0.000 1.021 62 V CA -0.408 61.923 62.300 0.052 0.000 0.838 62 V CB 1.285 33.146 31.823 0.064 0.000 0.999 62 V HN 0.967 nan 8.190 nan 0.000 0.447 63 Q N 4.790 124.618 119.800 0.047 0.000 2.348 63 Q HA 0.587 5.005 4.340 0.129 0.000 0.265 63 Q C -1.117 174.913 176.000 0.049 0.000 0.998 63 Q CA -0.459 55.380 55.803 0.060 0.000 0.831 63 Q CB 1.395 30.175 28.738 0.070 0.000 1.251 63 Q HN 0.725 nan 8.270 nan 0.000 0.456 64 L N 6.404 127.656 121.223 0.049 0.000 2.395 64 L HA 0.498 4.915 4.340 0.129 0.000 0.269 64 L C -1.909 174.975 176.870 0.023 0.000 1.133 64 L CA -2.019 52.840 54.840 0.032 0.000 0.812 64 L CB 0.664 42.740 42.059 0.029 0.000 1.125 64 L HN 0.588 nan 8.230 nan 0.000 0.452 65 P HA 0.144 nan 4.420 nan 0.000 0.277 65 P C -0.803 176.493 177.300 -0.007 0.000 1.240 65 P CA -0.502 62.601 63.100 0.006 0.000 0.798 65 P CB 0.970 32.674 31.700 0.006 0.000 0.979 66 A N 1.752 124.563 122.820 -0.015 0.000 2.466 66 A HA 0.189 4.586 4.320 0.129 0.000 0.238 66 A C 0.227 177.800 177.584 -0.018 0.000 1.074 66 A CA 0.336 52.358 52.037 -0.025 0.000 0.774 66 A CB -0.378 18.610 19.000 -0.021 0.000 1.015 66 A HN 0.566 nan 8.150 nan 0.000 0.498 67 D N 0.750 121.137 120.400 -0.022 0.000 2.505 67 D HA 0.219 4.936 4.640 0.129 0.000 0.250 67 D C 0.548 176.833 176.300 -0.024 0.000 1.164 67 D CA -0.428 53.561 54.000 -0.017 0.000 0.870 67 D CB 0.960 41.753 40.800 -0.011 0.000 1.160 67 D HN 0.457 nan 8.370 nan 0.000 0.549 68 E N 1.475 121.658 120.200 -0.028 0.000 2.265 68 E HA -0.072 4.355 4.350 0.129 0.000 0.196 68 E C 1.197 177.778 176.600 -0.032 0.000 0.996 68 E CA 0.594 56.970 56.400 -0.040 0.000 0.832 68 E CB 0.179 29.851 29.700 -0.047 0.000 0.756 68 E HN 0.346 nan 8.360 nan 0.000 0.491 69 S N 0.206 115.894 115.700 -0.021 0.000 2.561 69 S HA 0.059 4.606 4.470 0.129 0.000 0.225 69 S C 0.974 175.570 174.600 -0.007 0.000 0.977 69 S CA 0.277 58.469 58.200 -0.014 0.000 0.926 69 S CB 0.130 63.325 63.200 -0.009 0.000 0.769 69 S HN 0.141 nan 8.310 nan 0.000 0.533 70 L N 1.586 122.804 121.223 -0.008 0.000 2.502 70 L HA 0.308 4.726 4.340 0.129 0.000 0.247 70 L C -2.312 174.557 176.870 -0.001 0.000 1.180 70 L CA -1.696 53.146 54.840 0.003 0.000 0.956 70 L CB 1.484 43.546 42.059 0.005 0.000 1.282 70 L HN -0.096 nan 8.230 nan 0.000 0.470 71 P HA -0.124 nan 4.420 nan 0.000 0.221 71 P C 0.545 177.855 177.300 0.017 0.000 1.145 71 P CA 1.148 64.250 63.100 0.003 0.000 0.795 71 P CB 0.260 31.968 31.700 0.013 0.000 0.775 72 D N -1.595 118.838 120.400 0.055 0.000 2.388 72 D HA 0.013 4.731 4.640 0.129 0.000 0.221 72 D C 1.198 177.511 176.300 0.021 0.000 1.133 72 D CA 0.162 54.237 54.000 0.125 0.000 0.831 72 D CB -0.146 40.810 40.800 0.261 0.000 0.962 72 D HN 0.281 nan 8.370 nan 0.000 0.502 73 C N -1.387 117.883 119.300 -0.051 0.000 2.437 73 C HA 0.024 4.561 4.460 0.129 0.000 0.283 73 C C 2.502 177.417 174.990 -0.125 0.000 1.424 73 C CA -0.317 58.673 59.018 -0.047 0.000 1.782 73 C CB -1.403 26.315 27.740 -0.037 0.000 1.833 73 C HN 0.165 nan 8.230 nan 0.000 0.532 74 V N 0.734 120.458 119.914 -0.317 0.000 2.469 74 V HA -0.073 4.125 4.120 0.129 0.000 0.251 74 V C 1.220 177.138 176.094 -0.292 0.000 1.064 74 V CA 1.501 63.545 62.300 -0.428 0.000 1.066 74 V CB -0.697 30.684 31.823 -0.737 0.000 0.667 74 V HN 0.660 nan 8.190 nan 0.000 0.461 75 F N 0.770 120.733 119.950 0.021 0.000 2.669 75 F HA 0.212 4.812 4.527 0.121 0.000 0.353 75 F C 1.561 177.385 175.800 0.041 0.000 1.192 75 F CA -0.028 57.992 58.000 0.033 0.000 1.317 75 F CB 0.041 39.067 39.000 0.043 0.000 1.652 75 F HN 0.147 nan 8.300 nan 0.000 0.608 76 V N -1.680 118.337 119.914 0.171 0.000 2.469 76 V HA -0.300 3.897 4.120 0.129 0.000 0.251 76 V C 2.073 178.234 176.094 0.113 0.000 1.064 76 V CA 2.220 64.592 62.300 0.120 0.000 1.066 76 V CB -0.702 31.181 31.823 0.099 0.000 0.667 76 V HN 0.672 nan 8.190 nan 0.000 0.461 77 E N 0.797 121.072 120.200 0.125 0.000 2.130 77 E HA -0.320 4.108 4.350 0.129 0.000 0.196 77 E C 1.812 178.438 176.600 0.042 0.000 0.998 77 E CA 1.927 58.374 56.400 0.078 0.000 0.806 77 E CB -0.289 29.451 29.700 0.067 0.000 0.738 77 E HN 0.709 nan 8.360 nan 0.000 0.459 78 D N -0.271 120.162 120.400 0.056 0.000 2.312 78 D HA -0.085 4.633 4.640 0.129 0.000 0.211 78 D C 1.714 178.035 176.300 0.035 0.000 0.964 78 D CA 0.672 54.682 54.000 0.017 0.000 0.877 78 D CB 0.417 41.251 40.800 0.056 0.000 0.924 78 D HN 0.179 nan 8.370 nan 0.000 0.515 79 V N 0.078 120.024 119.914 0.053 0.000 3.354 79 V HA 0.249 4.446 4.120 0.129 0.000 0.258 79 V C 0.827 176.946 176.094 0.042 0.000 1.159 79 V CA 0.393 62.722 62.300 0.048 0.000 1.125 79 V CB -0.063 31.793 31.823 0.055 0.000 0.774 79 V HN 0.139 nan 8.190 nan 0.000 0.464 80 A N -0.512 122.335 122.820 0.045 0.000 2.574 80 A HA 0.744 5.141 4.320 0.129 0.000 0.297 80 A C -1.362 176.257 177.584 0.059 0.000 1.062 80 A CA -0.367 51.700 52.037 0.052 0.000 0.686 80 A CB 2.011 21.041 19.000 0.050 0.000 1.285 80 A HN -0.057 nan 8.150 nan 0.000 0.403 81 V N 2.229 122.197 119.914 0.091 0.000 2.444 81 V HA 0.586 4.783 4.120 0.129 0.000 0.294 81 V C -0.111 176.055 176.094 0.120 0.000 1.022 81 V CA -0.402 61.955 62.300 0.095 0.000 0.850 81 V CB 1.242 33.145 31.823 0.133 0.000 0.992 81 V HN 0.793 nan 8.190 nan 0.000 0.426 85 E N 0.527 120.762 120.200 0.058 0.000 2.463 85 E HA 0.214 4.642 4.350 0.129 0.000 0.193 85 E C -0.948 175.692 176.600 0.067 0.000 1.041 85 E CA 0.298 56.725 56.400 0.045 0.000 0.879 85 E CB 0.959 30.680 29.700 0.035 0.000 0.997 85 E HN 0.010 nan 8.360 nan 0.000 0.478 86 T N 0.629 115.261 114.554 0.129 0.000 2.841 86 T HA 0.677 5.105 4.350 0.129 0.000 0.283 86 T C -0.736 174.102 174.700 0.231 0.000 1.000 86 T CA -0.735 61.466 62.100 0.168 0.000 0.977 86 T CB 1.653 70.656 68.868 0.225 0.000 0.979 86 T HN 0.028 nan 8.240 nan 0.000 0.446 87 A N 2.918 125.820 122.820 0.136 0.000 2.303 87 A HA 0.744 5.141 4.320 0.129 0.000 0.320 87 A C -0.766 176.869 177.584 0.085 0.000 1.192 87 A CA -0.669 51.450 52.037 0.136 0.000 0.821 87 A CB 0.610 19.649 19.000 0.065 0.000 1.188 87 A HN 0.706 nan 8.150 nan 0.000 0.492 88 L N 4.653 125.959 121.223 0.138 0.000 2.257 88 L HA 0.436 4.853 4.340 0.129 0.000 0.290 88 L C -0.652 176.239 176.870 0.035 0.000 1.044 88 L CA -0.393 54.458 54.840 0.017 0.000 0.810 88 L CB 0.508 42.572 42.059 0.008 0.000 1.193 88 L HN 0.536 nan 8.230 nan 0.000 0.425 89 I N 4.888 125.461 120.570 0.005 0.000 2.379 89 I HA 0.172 4.419 4.170 0.129 0.000 0.290 89 I C 1.013 177.132 176.117 0.004 0.000 1.063 89 I CA -0.071 61.235 61.300 0.011 0.000 1.351 89 I CB 0.415 38.418 38.000 0.005 0.000 1.410 89 I HN 0.709 nan 8.210 nan 0.000 0.505 90 T N 4.161 118.724 114.554 0.015 0.000 2.788 90 T HA 0.374 4.802 4.350 0.129 0.000 0.280 90 T C 0.319 175.026 174.700 0.011 0.000 0.984 90 T CA -0.780 61.326 62.100 0.010 0.000 0.972 90 T CB 1.406 70.285 68.868 0.018 0.000 1.039 90 T HN 0.608 nan 8.240 nan 0.000 0.530 91 R N 1.954 122.461 120.500 0.010 0.000 2.332 91 R HA 0.339 4.757 4.340 0.129 0.000 0.306 91 R C -2.455 173.860 176.300 0.024 0.000 1.117 91 R CA -2.349 53.759 56.100 0.014 0.000 1.108 91 R CB 0.559 30.864 30.300 0.008 0.000 1.126 91 R HN 0.529 nan 8.270 nan 0.000 0.548 92 P HA -0.024 nan 4.420 nan 0.000 0.268 92 P C 0.448 177.776 177.300 0.047 0.000 1.208 92 P CA 0.333 63.462 63.100 0.048 0.000 0.777 92 P CB 1.018 32.753 31.700 0.059 0.000 0.875 93 G N 1.919 110.755 108.800 0.059 0.000 2.422 93 G HA2 -0.102 3.936 3.960 0.129 0.000 0.218 93 G HA3 -0.102 3.936 3.960 0.129 0.000 0.218 93 G C 0.657 175.583 174.900 0.042 0.000 1.146 93 G CA 0.647 45.778 45.100 0.051 0.000 0.769 93 G HN 0.790 nan 8.290 nan 0.000 0.547 94 A N 0.745 123.594 122.820 0.048 0.000 2.354 94 A HA 0.594 4.991 4.320 0.129 0.000 0.281 94 A C -0.901 176.704 177.584 0.036 0.000 1.174 94 A CA -1.101 50.959 52.037 0.039 0.000 0.828 94 A CB 1.052 20.079 19.000 0.045 0.000 1.099 94 A HN 0.089 nan 8.150 nan 0.000 0.516 95 P HA -0.198 nan 4.420 nan 0.000 0.217 95 P C 1.639 178.954 177.300 0.025 0.000 1.148 95 P CA 2.001 65.115 63.100 0.023 0.000 0.828 95 P CB 0.127 31.837 31.700 0.018 0.000 0.783 96 S N -1.167 114.550 115.700 0.027 0.000 2.507 96 S HA -0.052 4.495 4.470 0.129 0.000 0.235 96 S C 1.670 176.292 174.600 0.036 0.000 0.988 96 S CA 0.619 58.836 58.200 0.028 0.000 0.944 96 S CB -0.703 62.514 63.200 0.028 0.000 0.762 96 S HN 0.181 nan 8.310 nan 0.000 0.526 97 R N 0.143 120.669 120.500 0.044 0.000 2.365 97 R HA 0.328 4.745 4.340 0.129 0.000 0.223 97 R C 2.148 178.475 176.300 0.045 0.000 0.899 97 R CA -0.247 55.886 56.100 0.055 0.000 1.059 97 R CB 0.031 30.378 30.300 0.077 0.000 1.086 97 R HN 0.359 nan 8.270 nan 0.000 0.522 98 R N 1.256 121.777 120.500 0.034 0.000 2.096 98 R HA -0.077 4.341 4.340 0.129 0.000 0.235 98 R C 1.518 177.833 176.300 0.024 0.000 1.127 98 R CA 1.197 57.314 56.100 0.028 0.000 0.968 98 R CB -0.040 30.273 30.300 0.022 0.000 0.861 98 R HN 0.096 nan 8.270 nan 0.000 0.440 99 K N 0.753 121.165 120.400 0.021 0.000 2.555 99 K HA -0.080 4.318 4.320 0.129 0.000 0.193 99 K C 1.437 178.048 176.600 0.019 0.000 1.032 99 K CA 0.565 56.861 56.287 0.017 0.000 1.004 99 K CB 0.132 32.639 32.500 0.012 0.000 0.804 99 K HN 0.311 nan 8.250 nan 0.000 0.496 100 E N 0.697 120.913 120.200 0.026 0.000 2.265 100 E HA -0.169 4.259 4.350 0.129 0.000 0.196 100 E C 1.887 178.504 176.600 0.028 0.000 0.996 100 E CA 0.759 57.176 56.400 0.029 0.000 0.832 100 E CB -0.050 29.675 29.700 0.043 0.000 0.756 100 E HN 0.319 nan 8.360 nan 0.000 0.491 101 A N 1.669 124.505 122.820 0.026 0.000 2.019 101 A HA -0.225 4.173 4.320 0.129 0.000 0.219 101 A C 1.510 179.104 177.584 0.017 0.000 1.164 101 A CA 1.568 53.619 52.037 0.023 0.000 0.644 101 A CB -0.222 18.789 19.000 0.019 0.000 0.805 101 A HN 0.095 nan 8.150 nan 0.000 0.449 102 D N -0.075 120.333 120.400 0.014 0.000 2.092 102 D HA -0.162 4.555 4.640 0.129 0.000 0.193 102 D C 1.972 178.279 176.300 0.011 0.000 0.994 102 D CA 1.532 55.538 54.000 0.011 0.000 0.828 102 D CB -0.389 40.417 40.800 0.009 0.000 0.963 102 D HN 0.452 nan 8.370 nan 0.000 0.450 103 M N -0.574 119.034 119.600 0.013 0.000 2.349 103 M HA -0.023 4.534 4.480 0.129 0.000 0.266 103 M C 2.003 178.313 176.300 0.018 0.000 1.076 103 M CA 0.503 55.812 55.300 0.014 0.000 1.126 103 M CB -0.089 32.519 32.600 0.014 0.000 1.392 103 M HN 0.010 nan 8.290 nan 0.000 0.440 104 M N 1.080 120.693 119.600 0.021 0.000 2.086 104 M HA -0.169 4.389 4.480 0.129 0.000 0.261 104 M C 2.008 178.320 176.300 0.019 0.000 1.067 104 M CA 1.910 57.225 55.300 0.025 0.000 1.116 104 M CB -0.468 32.151 32.600 0.031 0.000 1.348 104 M HN 0.047 nan 8.290 nan 0.000 0.407 105 K N -0.284 120.125 120.400 0.015 0.000 2.032 105 K HA -0.267 4.131 4.320 0.129 0.000 0.209 105 K C 2.106 178.710 176.600 0.007 0.000 1.048 105 K CA 2.083 58.376 56.287 0.010 0.000 0.927 105 K CB -0.418 32.086 32.500 0.007 0.000 0.712 105 K HN 0.602 nan 8.250 nan 0.000 0.441 106 E N -0.160 120.045 120.200 0.008 0.000 2.058 106 E HA -0.226 4.202 4.350 0.129 0.000 0.194 106 E C 1.825 178.429 176.600 0.007 0.000 0.997 106 E CA 1.219 57.623 56.400 0.006 0.000 0.801 106 E CB -0.176 29.529 29.700 0.007 0.000 0.746 106 E HN 0.448 nan 8.360 nan 0.000 0.450 107 A N 1.061 123.887 122.820 0.011 0.000 1.902 107 A HA -0.152 4.246 4.320 0.129 0.000 0.217 107 A C 2.100 179.687 177.584 0.005 0.000 1.181 107 A CA 1.142 53.187 52.037 0.013 0.000 0.623 107 A CB -0.405 18.608 19.000 0.022 0.000 0.818 107 A HN 0.300 nan 8.150 nan 0.000 0.443 108 L N -0.257 120.969 121.223 0.005 0.000 2.313 108 L HA -0.033 4.385 4.340 0.129 0.000 0.214 108 L C 2.200 179.064 176.870 -0.011 0.000 1.119 108 L CA 1.362 56.200 54.840 -0.004 0.000 0.809 108 L CB -1.699 40.363 42.059 0.005 0.000 0.933 108 L HN 0.516 nan 8.230 nan 0.000 0.449 109 E N 0.410 120.607 120.200 -0.006 0.000 2.058 109 E HA -0.240 4.188 4.350 0.129 0.000 0.194 109 E C 1.997 178.589 176.600 -0.014 0.000 0.997 109 E CA 1.326 57.721 56.400 -0.009 0.000 0.801 109 E CB 0.004 29.701 29.700 -0.005 0.000 0.746 109 E HN 0.433 nan 8.360 nan 0.000 0.450 110 K N 0.323 120.716 120.400 -0.012 0.000 2.283 110 K HA -0.042 4.356 4.320 0.129 0.000 0.202 110 K C 1.703 178.285 176.600 -0.030 0.000 1.048 110 K CA 0.545 56.825 56.287 -0.013 0.000 0.948 110 K CB 0.075 32.573 32.500 -0.002 0.000 0.742 110 K HN 0.124 nan 8.250 nan 0.000 0.458 111 L N 0.931 122.126 121.223 -0.047 0.000 2.627 111 L HA -0.004 4.414 4.340 0.129 0.000 0.233 111 L C 0.057 176.870 176.870 -0.094 0.000 1.144 111 L CA 0.339 55.118 54.840 -0.102 0.000 0.892 111 L CB -0.305 41.676 42.059 -0.129 0.000 1.039 111 L HN 0.262 nan 8.230 nan 0.000 0.442 112 Q N -0.919 118.849 119.800 -0.053 0.000 2.493 112 Q HA -0.195 4.222 4.340 0.129 0.000 0.260 112 Q C -0.178 175.803 176.000 -0.032 0.000 0.905 112 Q CA 0.395 56.175 55.803 -0.039 0.000 1.140 112 Q CB -1.921 26.793 28.738 -0.041 0.000 1.435 112 Q HN 0.451 nan 8.270 nan 0.000 0.581 113 L N 1.072 122.278 121.223 -0.029 0.000 2.418 113 L HA 0.253 4.670 4.340 0.129 0.000 0.265 113 L C 0.910 177.778 176.870 -0.002 0.000 1.143 113 L CA -0.597 54.236 54.840 -0.011 0.000 0.809 113 L CB 0.382 42.439 42.059 -0.003 0.000 1.124 113 L HN 0.066 nan 8.230 nan 0.000 0.456 114 N N 2.698 121.403 118.700 0.008 0.000 2.475 114 N HA 0.216 5.034 4.740 0.129 0.000 0.267 114 N C -0.635 174.875 175.510 0.000 0.000 1.169 114 N CA -0.132 52.920 53.050 0.003 0.000 0.947 114 N CB 1.178 39.669 38.487 0.007 0.000 1.061 114 N HN 0.265 nan 8.380 nan 0.000 0.466 115 I N 2.654 123.218 120.570 -0.011 0.000 2.354 115 I HA 0.294 4.541 4.170 0.129 0.000 0.292 115 I C 0.099 176.194 176.117 -0.037 0.000 0.989 115 I CA -0.751 60.540 61.300 -0.016 0.000 1.188 115 I CB 1.181 39.174 38.000 -0.012 0.000 1.342 115 I HN 0.031 nan 8.210 nan 0.000 0.457 116 V N 6.650 126.530 119.914 -0.056 0.000 2.448 116 V HA 0.373 4.571 4.120 0.129 0.000 0.295 116 V C 0.006 176.060 176.094 -0.067 0.000 1.025 116 V CA -0.751 61.500 62.300 -0.083 0.000 0.859 116 V CB 2.039 33.771 31.823 -0.152 0.000 0.988 116 V HN 0.665 nan 8.190 nan 0.000 0.431 117 E N 3.907 124.076 120.200 -0.053 0.000 2.179 117 E HA 0.420 4.847 4.350 0.129 0.000 0.275 117 E C -0.434 176.140 176.600 -0.043 0.000 0.945 117 E CA -0.708 55.669 56.400 -0.038 0.000 0.792 117 E CB 2.331 32.017 29.700 -0.024 0.000 1.125 117 E HN 0.653 nan 8.360 nan 0.000 0.397 118 M N 4.255 123.833 119.600 -0.036 0.000 2.618 118 M HA 0.061 4.619 4.480 0.129 0.000 0.322 118 M C 0.088 176.375 176.300 -0.021 0.000 1.471 118 M CA 0.367 55.647 55.300 -0.034 0.000 1.450 118 M CB -0.097 32.487 32.600 -0.027 0.000 1.444 118 M HN 0.378 nan 8.290 nan 0.000 0.471 119 K N 1.029 121.416 120.400 -0.023 0.000 2.356 119 K HA 0.045 4.443 4.320 0.129 0.000 0.195 119 K C 0.181 176.773 176.600 -0.013 0.000 1.037 119 K CA -0.042 56.236 56.287 -0.016 0.000 1.014 119 K CB 0.210 32.700 32.500 -0.016 0.000 0.815 119 K HN 0.577 nan 8.250 nan 0.000 0.507 120 D N 2.576 122.967 120.400 -0.015 0.000 2.451 120 D HA -0.069 4.648 4.640 0.129 0.000 0.254 120 D C 0.259 176.555 176.300 -0.006 0.000 1.204 120 D CA 0.546 54.539 54.000 -0.012 0.000 0.896 120 D CB 0.811 41.602 40.800 -0.015 0.000 1.136 120 D HN 0.102 nan 8.370 nan 0.000 0.499 121 E N 2.494 122.692 120.200 -0.004 0.000 2.516 121 E HA -0.079 4.349 4.350 0.129 0.000 0.199 121 E C 0.587 177.188 176.600 0.002 0.000 1.069 121 E CA 0.232 56.632 56.400 -0.000 0.000 0.876 121 E CB 0.251 29.951 29.700 0.000 0.000 0.843 121 E HN 0.406 nan 8.360 nan 0.000 0.530 122 N N 0.111 118.811 118.700 0.001 0.000 2.280 122 N HA 0.082 4.899 4.740 0.129 0.000 0.192 122 N C -0.388 175.124 175.510 0.004 0.000 1.109 122 N CA 0.123 53.175 53.050 0.003 0.000 0.855 122 N CB 0.969 39.458 38.487 0.002 0.000 0.974 122 N HN -0.020 nan 8.380 nan 0.000 0.482 123 A N 0.599 123.420 122.820 0.002 0.000 2.330 123 A HA 0.662 5.059 4.320 0.129 0.000 0.327 123 A C 0.211 177.799 177.584 0.007 0.000 1.155 123 A CA -0.408 51.630 52.037 0.002 0.000 0.803 123 A CB 0.924 19.920 19.000 -0.006 0.000 1.208 123 A HN 0.124 nan 8.150 nan 0.000 0.477 124 T N -0.436 114.126 114.554 0.013 0.000 2.903 124 T HA 0.729 5.157 4.350 0.129 0.000 0.299 124 T C -0.931 173.782 174.700 0.022 0.000 1.093 124 T CA -0.623 61.489 62.100 0.020 0.000 1.002 124 T CB 1.296 70.181 68.868 0.027 0.000 1.127 124 T HN 1.253 nan 8.240 nan 0.000 0.488 125 L N 1.360 122.597 121.223 0.025 0.000 2.588 125 L HA 0.559 4.977 4.340 0.129 0.000 0.263 125 L C -2.005 174.880 176.870 0.025 0.000 0.935 125 L CA -0.575 54.279 54.840 0.024 0.000 0.891 125 L CB 2.059 44.125 42.059 0.010 0.000 1.318 125 L HN 0.688 nan 8.230 nan 0.000 0.409 126 D N 2.911 123.325 120.400 0.024 0.000 2.198 126 D HA 0.387 5.104 4.640 0.129 0.000 0.245 126 D C 0.965 177.204 176.300 -0.102 0.000 1.079 126 D CA 0.278 54.266 54.000 -0.020 0.000 0.854 126 D CB 2.234 43.047 40.800 0.022 0.000 1.148 126 D HN 0.709 nan 8.370 nan 0.000 0.456 127 G N 1.893 110.642 108.800 -0.085 0.000 2.462 127 G HA2 -0.208 3.829 3.960 0.129 0.000 0.220 127 G HA3 -0.208 3.829 3.960 0.129 0.000 0.220 127 G C 1.462 176.262 174.900 -0.166 0.000 1.121 127 G CA 0.737 45.792 45.100 -0.075 0.000 0.758 127 G HN 0.571 nan 8.290 nan 0.000 0.559 128 G N 0.201 108.759 108.800 -0.403 0.000 2.470 128 G HA2 -0.107 3.930 3.960 0.129 0.000 0.220 128 G HA3 -0.107 3.930 3.960 0.129 0.000 0.220 128 G C 1.274 175.923 174.900 -0.417 0.000 1.121 128 G CA 0.838 45.602 45.100 -0.560 0.000 0.766 128 G HN 0.339 nan 8.290 nan 0.000 0.553 129 D N 0.001 120.212 120.400 -0.315 0.000 2.349 129 D HA 0.026 4.743 4.640 0.129 0.000 0.224 129 D C 0.994 177.290 176.300 -0.006 0.000 1.029 129 D CA 0.343 54.295 54.000 -0.079 0.000 0.879 129 D CB 0.557 41.363 40.800 0.011 0.000 0.906 129 D HN 0.302 nan 8.370 nan 0.000 0.528 130 V N -0.192 119.724 119.914 0.004 0.000 2.417 130 V HA 0.513 4.710 4.120 0.129 0.000 0.291 130 V C -0.527 175.652 176.094 0.142 0.000 1.024 130 V CA -1.161 61.206 62.300 0.113 0.000 0.861 130 V CB 2.046 33.948 31.823 0.131 0.000 0.985 130 V HN -0.185 nan 8.190 nan 0.000 0.436 131 L N 6.233 127.574 121.223 0.197 0.000 2.294 131 L HA 0.645 5.063 4.340 0.129 0.000 0.283 131 L C -0.927 176.052 176.870 0.182 0.000 1.015 131 L CA -0.486 54.453 54.840 0.164 0.000 0.831 131 L CB 1.087 43.226 42.059 0.133 0.000 1.217 131 L HN 0.762 nan 8.230 nan 0.000 0.420 132 F N 3.673 123.591 119.950 -0.054 0.000 2.385 132 F HA 0.373 4.975 4.527 0.125 0.000 0.360 132 F C 1.252 176.930 175.800 -0.203 0.000 1.122 132 F CA -0.239 57.542 58.000 -0.365 0.000 1.090 132 F CB 1.334 40.010 39.000 -0.540 0.000 1.150 132 F HN 0.679 nan 8.300 nan 0.000 0.472 133 T N 1.359 115.310 114.554 -1.006 0.000 3.100 133 T HA 0.314 4.742 4.350 0.129 0.000 0.253 133 T C 1.489 175.430 174.700 -1.265 0.000 1.118 133 T CA 0.617 62.227 62.100 -0.816 0.000 1.058 133 T CB -0.175 68.395 68.868 -0.497 0.000 0.953 133 T HN 1.313 nan 8.240 nan 0.000 0.515 134 G N 1.804 109.464 108.800 -1.900 0.000 2.284 134 G HA2 -0.264 3.773 3.960 0.129 0.000 0.230 134 G HA3 -0.264 3.773 3.960 0.129 0.000 0.230 134 G C 1.167 175.682 174.900 -0.642 0.000 1.021 134 G CA 0.212 44.629 45.100 -1.138 0.000 0.619 134 G HN 0.550 nan 8.290 nan 0.000 0.510 135 R N 0.738 120.866 120.500 -0.619 0.000 2.369 135 R HA 0.376 4.793 4.340 0.129 0.000 0.210 135 R C 0.736 177.007 176.300 -0.048 0.000 0.881 135 R CA 0.956 56.928 56.100 -0.213 0.000 1.031 135 R CB 0.641 30.748 30.300 -0.321 0.000 1.184 135 R HN 0.692 nan 8.270 nan 0.000 0.581 136 E N -0.371 119.656 120.200 -0.287 0.000 2.422 136 E HA 0.211 4.639 4.350 0.129 0.000 0.280 136 E C -1.443 174.918 176.600 -0.399 0.000 1.091 136 E CA -0.821 55.481 56.400 -0.163 0.000 0.849 136 E CB 0.810 30.389 29.700 -0.201 0.000 1.353 136 E HN -0.196 nan 8.360 nan 0.000 0.449 137 F N 0.469 120.319 119.950 -0.168 0.000 2.450 137 F HA 0.543 5.146 4.527 0.127 0.000 0.332 137 F C -0.513 175.026 175.800 -0.435 0.000 1.093 137 F CA -0.662 57.251 58.000 -0.145 0.000 1.003 137 F CB 1.266 40.281 39.000 0.025 0.000 1.151 137 F HN 0.297 nan 8.300 nan 0.000 0.474 138 F N 2.113 122.191 119.950 0.213 0.000 2.444 138 F HA 0.633 5.236 4.527 0.127 0.000 0.342 138 F C -0.534 175.345 175.800 0.132 0.000 1.121 138 F CA -1.097 56.980 58.000 0.128 0.000 0.997 138 F CB 1.650 40.672 39.000 0.038 0.000 1.130 138 F HN -0.018 nan 8.300 nan 0.000 0.454 139 V N 2.719 122.793 119.914 0.268 0.000 2.409 139 V HA 0.543 4.740 4.120 0.129 0.000 0.291 139 V C 0.357 176.537 176.094 0.142 0.000 1.020 139 V CA -0.984 61.416 62.300 0.166 0.000 0.848 139 V CB 1.456 33.344 31.823 0.107 0.000 0.990 139 V HN 0.907 nan 8.190 nan 0.000 0.430 140 G N 4.729 113.594 108.800 0.109 0.000 2.406 140 G HA2 0.479 4.517 3.960 0.129 0.000 0.251 140 G HA3 0.479 4.517 3.960 0.129 0.000 0.251 140 G C -0.449 174.506 174.900 0.092 0.000 1.271 140 G CA -0.409 44.751 45.100 0.100 0.000 0.859 140 G HN 0.640 nan 8.290 nan 0.000 0.540 141 L N 2.920 124.197 121.223 0.091 0.000 2.255 141 L HA 0.418 4.836 4.340 0.129 0.000 0.289 141 L C 0.677 177.593 176.870 0.077 0.000 1.046 141 L CA -0.428 54.458 54.840 0.076 0.000 0.816 141 L CB 0.801 42.900 42.059 0.067 0.000 1.197 141 L HN 0.714 nan 8.230 nan 0.000 0.427 142 S N 1.767 117.512 115.700 0.075 0.000 2.900 142 S HA 0.438 4.985 4.470 0.129 0.000 0.320 142 S C 0.507 175.140 174.600 0.054 0.000 1.130 142 S CA -0.943 57.301 58.200 0.073 0.000 0.863 142 S CB 1.674 64.933 63.200 0.097 0.000 1.295 142 S HN 0.481 nan 8.310 nan 0.000 0.596 143 K N -0.018 120.406 120.400 0.040 0.000 2.439 143 K HA 0.168 4.565 4.320 0.129 0.000 0.197 143 K C 1.705 178.326 176.600 0.036 0.000 1.041 143 K CA 0.417 56.721 56.287 0.028 0.000 0.970 143 K CB -0.023 32.483 32.500 0.011 0.000 0.773 143 K HN 0.308 nan 8.250 nan 0.000 0.479 144 R N -0.253 120.282 120.500 0.058 0.000 2.195 144 R HA 0.102 4.519 4.340 0.129 0.000 0.197 144 R C 0.371 176.717 176.300 0.077 0.000 0.990 144 R CA 0.637 56.785 56.100 0.079 0.000 1.048 144 R CB 0.543 30.930 30.300 0.144 0.000 0.997 144 R HN -0.066 nan 8.270 nan 0.000 0.502 145 T N 2.791 117.391 114.554 0.076 0.000 2.812 145 T HA 0.291 4.718 4.350 0.129 0.000 0.282 145 T C -0.359 174.371 174.700 0.049 0.000 0.990 145 T CA -0.875 61.261 62.100 0.060 0.000 0.960 145 T CB 1.652 70.559 68.868 0.065 0.000 0.948 145 T HN 0.193 nan 8.240 nan 0.000 0.438 146 N N 1.702 120.424 118.700 0.037 0.000 2.525 146 N HA 0.281 5.098 4.740 0.129 0.000 0.288 146 N C 1.013 176.541 175.510 0.029 0.000 1.242 146 N CA -0.945 52.124 53.050 0.033 0.000 0.905 146 N CB 0.720 39.223 38.487 0.026 0.000 1.258 146 N HN 0.353 nan 8.380 nan 0.000 0.551 147 Q N 0.047 119.864 119.800 0.028 0.000 2.096 147 Q HA -0.148 4.269 4.340 0.129 0.000 0.204 147 Q C 1.849 177.858 176.000 0.016 0.000 0.982 147 Q CA 1.946 57.764 55.803 0.026 0.000 0.850 147 Q CB -0.154 28.600 28.738 0.026 0.000 0.901 147 Q HN 0.664 nan 8.270 nan 0.000 0.422 148 R N -0.452 120.055 120.500 0.011 0.000 2.081 148 R HA -0.011 4.407 4.340 0.129 0.000 0.235 148 R C 2.161 178.458 176.300 -0.004 0.000 1.131 148 R CA 1.843 57.944 56.100 0.002 0.000 0.960 148 R CB -1.147 29.154 30.300 0.001 0.000 0.856 148 R HN 0.425 nan 8.270 nan 0.000 0.436 149 G N -0.320 108.481 108.800 0.001 0.000 2.446 149 G HA2 -0.294 3.743 3.960 0.129 0.000 0.217 149 G HA3 -0.294 3.743 3.960 0.129 0.000 0.217 149 G C 1.557 176.450 174.900 -0.012 0.000 1.168 149 G CA 0.954 46.051 45.100 -0.005 0.000 0.771 149 G HN 0.496 nan 8.290 nan 0.000 0.551 150 A N 0.690 123.511 122.820 0.002 0.000 1.933 150 A HA -0.012 4.385 4.320 0.129 0.000 0.218 150 A C 2.164 179.739 177.584 -0.015 0.000 1.175 150 A CA 1.954 53.991 52.037 -0.000 0.000 0.628 150 A CB -0.384 18.631 19.000 0.026 0.000 0.814 150 A HN 0.476 nan 8.150 nan 0.000 0.444 151 E N -0.336 119.858 120.200 -0.011 0.000 2.077 151 E HA -0.158 4.269 4.350 0.129 0.000 0.193 151 E C 1.855 178.429 176.600 -0.043 0.000 0.989 151 E CA 1.285 57.675 56.400 -0.017 0.000 0.800 151 E CB -0.286 29.409 29.700 -0.010 0.000 0.746 151 E HN 0.708 nan 8.360 nan 0.000 0.452 152 I N 0.964 121.503 120.570 -0.052 0.000 2.226 152 I HA -0.264 3.984 4.170 0.129 0.000 0.245 152 I C 2.535 178.572 176.117 -0.133 0.000 1.100 152 I CA 0.688 61.938 61.300 -0.083 0.000 1.374 152 I CB -0.150 37.806 38.000 -0.072 0.000 1.057 152 I HN 0.151 nan 8.210 nan 0.000 0.413 153 L N 0.862 122.015 121.223 -0.118 0.000 2.012 153 L HA -0.254 4.163 4.340 0.129 0.000 0.210 153 L C 2.735 179.507 176.870 -0.162 0.000 1.073 153 L CA 1.903 56.649 54.840 -0.156 0.000 0.748 153 L CB -0.344 41.649 42.059 -0.110 0.000 0.891 153 L HN 0.235 nan 8.230 nan 0.000 0.431 154 A N -0.595 122.168 122.820 -0.096 0.000 1.908 154 A HA -0.326 4.071 4.320 0.129 0.000 0.218 154 A C 1.946 179.503 177.584 -0.045 0.000 1.181 154 A CA 2.123 54.136 52.037 -0.039 0.000 0.627 154 A CB -0.926 18.072 19.000 -0.003 0.000 0.818 154 A HN 0.638 nan 8.150 nan 0.000 0.445 155 D N -1.308 119.042 120.400 -0.083 0.000 2.178 155 D HA -0.095 4.623 4.640 0.129 0.000 0.201 155 D C 1.854 178.062 176.300 -0.155 0.000 0.980 155 D CA 1.828 55.773 54.000 -0.091 0.000 0.842 155 D CB -0.032 40.715 40.800 -0.088 0.000 0.948 155 D HN 0.373 nan 8.370 nan 0.000 0.472 156 T N -1.083 113.293 114.554 -0.297 0.000 2.851 156 T HA 0.008 4.436 4.350 0.129 0.000 0.262 156 T C 0.460 174.826 174.700 -0.556 0.000 1.043 156 T CA 0.639 62.411 62.100 -0.546 0.000 1.140 156 T CB -0.148 68.187 68.868 -0.888 0.000 0.872 156 T HN 0.114 nan 8.240 nan 0.000 0.446 157 F N 1.522 121.447 119.950 -0.041 0.000 2.434 157 F HA 0.422 5.027 4.527 0.131 0.000 0.316 157 F C 1.248 177.118 175.800 0.118 0.000 1.222 157 F CA -0.779 57.256 58.000 0.059 0.000 1.207 157 F CB 0.431 39.457 39.000 0.044 0.000 1.466 157 F HN -0.158 nan 8.300 nan 0.000 0.545 158 K N 0.064 120.564 120.400 0.167 0.000 2.362 158 K HA -0.106 4.292 4.320 0.129 0.000 0.200 158 K C 0.758 177.413 176.600 0.091 0.000 1.046 158 K CA 0.780 57.130 56.287 0.104 0.000 0.952 158 K CB 0.075 32.598 32.500 0.038 0.000 0.753 158 K HN 0.402 nan 8.250 nan 0.000 0.466 159 D N -0.498 119.952 120.400 0.085 0.000 2.363 159 D HA -0.051 4.667 4.640 0.129 0.000 0.220 159 D C -0.274 175.842 176.300 -0.307 0.000 0.994 159 D CA 0.933 54.850 54.000 -0.139 0.000 0.890 159 D CB 0.128 40.762 40.800 -0.277 0.000 0.906 159 D HN 0.128 nan 8.370 nan 0.000 0.530 160 Y N -0.219 120.212 120.300 0.217 0.000 2.446 160 Y HA 0.524 5.153 4.550 0.133 0.000 0.345 160 Y C 0.306 176.341 175.900 0.226 0.000 0.984 160 Y CA -1.441 56.808 58.100 0.248 0.000 1.058 160 Y CB 1.530 40.243 38.460 0.421 0.000 1.220 160 Y HN -0.251 nan 8.280 nan 0.000 0.455 161 A N 2.101 125.101 122.820 0.300 0.000 2.462 161 A HA 0.556 4.954 4.320 0.129 0.000 0.243 161 A C -0.787 176.932 177.584 0.224 0.000 1.076 161 A CA -0.259 51.894 52.037 0.192 0.000 0.773 161 A CB 0.076 19.139 19.000 0.104 0.000 1.010 161 A HN 0.518 nan 8.150 nan 0.000 0.493 162 V N 2.271 122.277 119.914 0.152 0.000 2.531 162 V HA 0.562 4.759 4.120 0.129 0.000 0.301 162 V C -0.076 176.062 176.094 0.072 0.000 1.034 162 V CA -0.374 62.000 62.300 0.124 0.000 0.865 162 V CB 1.702 33.582 31.823 0.095 0.000 0.995 162 V HN 0.947 nan 8.190 nan 0.000 0.424 163 S N 2.174 117.909 115.700 0.059 0.000 2.568 163 S HA 0.806 5.353 4.470 0.129 0.000 0.293 163 S C -0.077 174.648 174.600 0.208 0.000 1.089 163 S CA -0.777 57.505 58.200 0.137 0.000 0.945 163 S CB 2.261 65.585 63.200 0.205 0.000 1.077 163 S HN 0.931 nan 8.310 nan 0.000 0.485 164 T N -1.258 113.409 114.554 0.187 0.000 2.945 164 T HA 0.824 5.251 4.350 0.129 0.000 0.286 164 T C -0.731 174.075 174.700 0.176 0.000 1.025 164 T CA -0.740 61.464 62.100 0.173 0.000 1.039 164 T CB 1.050 69.987 68.868 0.114 0.000 1.068 164 T HN 0.364 nan 8.240 nan 0.000 0.497 165 V N 2.221 122.225 119.914 0.150 0.000 2.623 165 V HA 0.464 4.661 4.120 0.129 0.000 0.304 165 V C -2.687 173.471 176.094 0.106 0.000 1.054 165 V CA -2.206 60.165 62.300 0.119 0.000 0.882 165 V CB 1.747 33.636 31.823 0.109 0.000 1.002 165 V HN 0.803 nan 8.190 nan 0.000 0.424 166 P HA 0.203 nan 4.420 nan 0.000 0.271 166 P C -0.717 176.652 177.300 0.115 0.000 1.216 166 P CA 0.002 63.153 63.100 0.084 0.000 0.771 166 P CB 0.707 32.441 31.700 0.057 0.000 0.864 167 V N 4.997 124.985 119.914 0.123 0.000 2.334 167 V HA 0.079 4.277 4.120 0.129 0.000 0.281 167 V C 1.162 177.324 176.094 0.112 0.000 1.016 167 V CA -0.090 62.311 62.300 0.170 0.000 0.832 167 V CB 1.401 33.323 31.823 0.165 0.000 0.999 167 V HN 0.355 nan 8.190 nan 0.000 0.439 168 V N 2.499 122.468 119.914 0.092 0.000 2.672 168 V HA 0.053 4.251 4.120 0.129 0.000 0.242 168 V C 1.396 177.512 176.094 0.036 0.000 1.059 168 V CA 1.185 63.512 62.300 0.046 0.000 1.081 168 V CB 0.090 31.922 31.823 0.016 0.000 0.752 168 V HN 0.839 nan 8.190 nan 0.000 0.472 169 D N -0.063 120.360 120.400 0.038 0.000 2.514 169 D HA 0.278 4.996 4.640 0.129 0.000 0.249 169 D C 1.069 177.394 176.300 0.042 0.000 1.036 169 D CA 0.812 54.828 54.000 0.026 0.000 0.911 169 D CB 0.601 41.403 40.800 0.004 0.000 1.145 169 D HN 0.378 nan 8.370 nan 0.000 0.495 170 A N 1.110 123.987 122.820 0.094 0.000 2.327 170 A HA 0.178 4.575 4.320 0.129 0.000 0.255 170 A C 1.187 178.791 177.584 0.034 0.000 1.099 170 A CA -0.294 51.809 52.037 0.109 0.000 0.801 170 A CB 0.555 19.726 19.000 0.285 0.000 1.062 170 A HN 0.092 nan 8.150 nan 0.000 0.496 171 L N -0.023 121.165 121.223 -0.058 0.000 2.027 171 L HA 0.045 4.463 4.340 0.129 0.000 0.206 171 L C 0.853 177.575 176.870 -0.247 0.000 1.074 171 L CA 1.998 56.699 54.840 -0.232 0.000 0.745 171 L CB -0.645 41.171 42.059 -0.406 0.000 0.898 171 L HN 0.794 nan 8.230 nan 0.000 0.433 172 H N -3.333 115.718 119.070 -0.033 0.000 2.946 172 H HA 0.244 4.871 4.556 0.120 0.000 0.365 172 H C 0.391 175.599 175.328 -0.200 0.000 1.197 172 H CA -0.631 55.370 56.048 -0.079 0.000 1.131 172 H CB 1.395 31.100 29.762 -0.096 0.000 1.849 172 H HN -0.032 nan 8.280 nan 0.000 0.555 173 L N 1.320 122.498 121.223 -0.075 0.000 2.013 173 L HA -0.145 4.272 4.340 0.129 0.000 0.212 173 L C 1.285 177.727 176.870 -0.714 0.000 1.073 173 L CA 1.964 56.565 54.840 -0.398 0.000 0.753 173 L CB -0.381 41.585 42.059 -0.155 0.000 0.890 173 L HN 0.526 nan 8.230 nan 0.000 0.432 174 K N -0.878 119.325 120.400 -0.328 0.000 2.522 174 K HA 0.081 4.479 4.320 0.129 0.000 0.194 174 K C 1.689 178.164 176.600 -0.209 0.000 1.026 174 K CA 0.485 56.615 56.287 -0.263 0.000 1.119 174 K CB -0.027 32.403 32.500 -0.116 0.000 0.856 174 K HN 0.294 nan 8.250 nan 0.000 0.513 175 S N 0.755 116.311 115.700 -0.239 0.000 2.507 175 S HA -0.085 4.462 4.470 0.129 0.000 0.235 175 S C 0.821 175.413 174.600 -0.014 0.000 0.988 175 S CA 0.798 58.948 58.200 -0.082 0.000 0.944 175 S CB -0.089 63.118 63.200 0.012 0.000 0.762 175 S HN 0.518 nan 8.310 nan 0.000 0.526 176 F N -0.699 119.256 119.950 0.009 0.000 2.901 176 F HA 0.549 5.152 4.527 0.127 0.000 0.329 176 F C -0.020 175.770 175.800 -0.016 0.000 1.185 176 F CA -1.780 56.211 58.000 -0.015 0.000 1.114 176 F CB -0.582 38.403 39.000 -0.025 0.000 1.199 176 F HN 0.226 nan 8.300 nan 0.000 0.513 177 C N -0.081 119.168 119.300 -0.084 0.000 3.306 177 C HA 0.934 5.472 4.460 0.129 0.000 0.335 177 C C -0.582 174.384 174.990 -0.039 0.000 1.382 177 C CA -0.383 58.624 59.018 -0.018 0.000 1.254 177 C CB 1.403 29.135 27.740 -0.014 0.000 1.555 177 C HN 1.048 nan 8.230 nan 0.000 0.463 178 S N 0.660 116.363 115.700 0.005 0.000 2.645 178 S HA 0.594 5.141 4.470 0.129 0.000 0.268 178 S C -1.375 173.257 174.600 0.053 0.000 1.110 178 S CA -0.748 57.472 58.200 0.033 0.000 0.823 178 S CB 0.666 63.904 63.200 0.065 0.000 1.091 178 S HN 1.066 nan 8.310 nan 0.000 0.466 179 M N 1.758 121.415 119.600 0.095 0.000 2.162 179 M HA 0.509 5.067 4.480 0.129 0.000 0.356 179 M C 1.064 177.462 176.300 0.163 0.000 1.303 179 M CA -0.268 55.103 55.300 0.118 0.000 1.116 179 M CB 0.459 33.206 32.600 0.245 0.000 1.632 179 M HN 1.068 nan 8.290 nan 0.000 0.469 180 A N 2.366 125.246 122.820 0.101 0.000 2.303 180 A HA 0.603 5.000 4.320 0.129 0.000 0.217 180 A C 0.883 178.490 177.584 0.037 0.000 1.205 180 A CA 0.624 52.740 52.037 0.130 0.000 0.875 180 A CB 0.191 19.252 19.000 0.103 0.000 0.910 180 A HN 0.896 nan 8.150 nan 0.000 0.501 181 G N -1.850 106.809 108.800 -0.235 0.000 2.349 181 G HA2 0.397 4.435 3.960 0.129 0.000 0.294 181 G HA3 0.397 4.435 3.960 0.129 0.000 0.294 181 G C -2.761 171.886 174.900 -0.421 0.000 1.380 181 G CA -0.234 44.447 45.100 -0.698 0.000 0.811 181 G HN -0.203 nan 8.290 nan 0.000 0.519 182 P HA -0.048 nan 4.420 nan 0.000 0.217 182 P C 0.881 177.994 177.300 -0.311 0.000 1.148 182 P CA 1.470 64.420 63.100 -0.250 0.000 0.828 182 P CB 0.299 31.968 31.700 -0.052 0.000 0.783 183 N N -1.791 116.832 118.700 -0.128 0.000 2.365 183 N HA 0.151 4.969 4.740 0.129 0.000 0.257 183 N C -1.152 174.408 175.510 0.083 0.000 1.287 183 N CA -0.204 52.849 53.050 0.006 0.000 0.882 183 N CB -0.046 38.463 38.487 0.036 0.000 1.250 183 N HN -0.126 nan 8.380 nan 0.000 0.507 184 L N 1.289 122.514 121.223 0.004 0.000 2.372 184 L HA 0.605 5.022 4.340 0.129 0.000 0.273 184 L C -1.218 175.645 176.870 -0.011 0.000 0.989 184 L CA -0.532 54.319 54.840 0.017 0.000 0.841 184 L CB 1.066 43.135 42.059 0.017 0.000 1.225 184 L HN 0.023 nan 8.230 nan 0.000 0.414 185 I N 5.235 125.795 120.570 -0.017 0.000 2.304 185 I HA 0.464 4.712 4.170 0.129 0.000 0.291 185 I C 0.598 176.699 176.117 -0.027 0.000 1.018 185 I CA -0.503 60.764 61.300 -0.055 0.000 1.260 185 I CB 1.474 39.398 38.000 -0.127 0.000 1.390 185 I HN 0.766 nan 8.210 nan 0.000 0.475 186 A N 7.329 130.148 122.820 -0.001 0.000 2.440 186 A HA 0.604 5.002 4.320 0.129 0.000 0.251 186 A C -0.599 176.991 177.584 0.011 0.000 1.089 186 A CA 0.030 52.068 52.037 0.002 0.000 0.779 186 A CB 0.428 19.473 19.000 0.076 0.000 1.022 186 A HN 0.627 nan 8.150 nan 0.000 0.492 187 I N 1.223 121.792 120.570 -0.002 0.000 2.752 187 I HA 0.607 4.854 4.170 0.129 0.000 0.295 187 I C 0.515 176.641 176.117 0.015 0.000 1.219 187 I CA 0.083 61.404 61.300 0.034 0.000 1.030 187 I CB 1.944 39.950 38.000 0.010 0.000 1.259 187 I HN 0.785 nan 8.210 nan 0.000 0.423 188 G N 3.233 112.066 108.800 0.056 0.000 2.616 188 G HA2 0.375 4.412 3.960 0.129 0.000 0.268 188 G HA3 0.375 4.412 3.960 0.129 0.000 0.268 188 G C 0.097 174.970 174.900 -0.044 0.000 1.213 188 G CA -0.125 44.976 45.100 0.002 0.000 0.926 188 G HN 0.620 nan 8.290 nan 0.000 0.523 189 S N -0.789 114.876 115.700 -0.058 0.000 2.540 189 S HA 0.150 4.698 4.470 0.129 0.000 0.218 189 S C 1.465 176.016 174.600 -0.081 0.000 0.977 189 S CA 0.122 58.282 58.200 -0.066 0.000 0.918 189 S CB -0.045 63.124 63.200 -0.053 0.000 0.806 189 S HN 0.903 nan 8.310 nan 0.000 0.496 190 S N 1.330 116.968 115.700 -0.103 0.000 2.589 190 S HA 0.187 4.735 4.470 0.129 0.000 0.265 190 S C 1.039 175.555 174.600 -0.139 0.000 1.342 190 S CA -0.458 57.673 58.200 -0.113 0.000 1.005 190 S CB 0.745 63.868 63.200 -0.129 0.000 0.909 190 S HN 0.433 nan 8.310 nan 0.000 0.555 191 E N 0.867 120.997 120.200 -0.116 0.000 2.070 191 E HA -0.222 4.205 4.350 0.129 0.000 0.197 191 E C 2.094 178.596 176.600 -0.163 0.000 1.004 191 E CA 1.618 57.950 56.400 -0.113 0.000 0.805 191 E CB -0.476 29.174 29.700 -0.083 0.000 0.744 191 E HN 0.733 nan 8.360 nan 0.000 0.451 192 S N -0.452 115.121 115.700 -0.210 0.000 2.353 192 S HA -0.197 4.350 4.470 0.129 0.000 0.222 192 S C 2.035 176.325 174.600 -0.518 0.000 1.035 192 S CA 1.554 59.571 58.200 -0.306 0.000 1.025 192 S CB -0.417 62.595 63.200 -0.314 0.000 0.902 192 S HN 0.460 nan 8.310 nan 0.000 0.440 193 A N 1.182 123.620 122.820 -0.637 0.000 1.877 193 A HA -0.103 4.294 4.320 0.129 0.000 0.216 193 A C 2.260 179.635 177.584 -0.348 0.000 1.186 193 A CA 1.536 53.094 52.037 -0.799 0.000 0.620 193 A CB -0.764 17.958 19.000 -0.463 0.000 0.822 193 A HN 0.598 nan 8.150 nan 0.000 0.443 194 Q N -0.094 119.571 119.800 -0.225 0.000 2.119 194 Q HA -0.128 4.290 4.340 0.129 0.000 0.201 194 Q C 1.987 177.916 176.000 -0.118 0.000 0.972 194 Q CA 1.490 57.214 55.803 -0.133 0.000 0.847 194 Q CB -0.315 28.361 28.738 -0.103 0.000 0.903 194 Q HN 0.700 nan 8.270 nan 0.000 0.433 195 K N 0.375 120.694 120.400 -0.135 0.000 2.057 195 K HA -0.080 4.318 4.320 0.129 0.000 0.207 195 K C 2.104 178.654 176.600 -0.084 0.000 1.049 195 K CA 1.128 57.357 56.287 -0.097 0.000 0.931 195 K CB -0.126 32.318 32.500 -0.094 0.000 0.714 195 K HN 0.120 nan 8.250 nan 0.000 0.440 196 A N 1.503 124.260 122.820 -0.106 0.000 1.902 196 A HA -0.172 4.226 4.320 0.129 0.000 0.217 196 A C 2.111 179.667 177.584 -0.046 0.000 1.181 196 A CA 1.238 53.261 52.037 -0.023 0.000 0.623 196 A CB -0.567 18.500 19.000 0.112 0.000 0.818 196 A HN 0.263 nan 8.150 nan 0.000 0.443 197 L N -0.202 120.987 121.223 -0.057 0.000 2.042 197 L HA -0.158 4.260 4.340 0.129 0.000 0.210 197 L C 2.214 179.024 176.870 -0.100 0.000 1.076 197 L CA 2.306 57.092 54.840 -0.091 0.000 0.749 197 L CB -0.442 41.578 42.059 -0.064 0.000 0.893 197 L HN 0.330 nan 8.230 nan 0.000 0.432 198 K N -0.535 119.823 120.400 -0.070 0.000 2.097 198 K HA -0.125 4.272 4.320 0.129 0.000 0.206 198 K C 2.085 178.658 176.600 -0.045 0.000 1.049 198 K CA 1.826 58.083 56.287 -0.050 0.000 0.933 198 K CB -0.268 32.208 32.500 -0.040 0.000 0.717 198 K HN 0.386 nan 8.250 nan 0.000 0.442 199 I N 0.947 121.487 120.570 -0.050 0.000 2.179 199 I HA -0.309 3.939 4.170 0.129 0.000 0.242 199 I C 2.329 178.412 176.117 -0.058 0.000 1.088 199 I CA 1.318 62.600 61.300 -0.030 0.000 1.357 199 I CB -0.203 37.790 38.000 -0.012 0.000 1.051 199 I HN 0.167 nan 8.210 nan 0.000 0.409 200 M N -0.355 119.124 119.600 -0.200 0.000 2.080 200 M HA -0.257 4.300 4.480 0.129 0.000 0.260 200 M C 2.383 178.570 176.300 -0.189 0.000 1.068 200 M CA 1.738 56.747 55.300 -0.486 0.000 1.109 200 M CB -0.546 31.414 32.600 -1.065 0.000 1.342 200 M HN 0.131 nan 8.290 nan 0.000 0.405 201 Q N 0.868 120.608 119.800 -0.099 0.000 2.167 201 Q HA -0.141 4.276 4.340 0.129 0.000 0.202 201 Q C 1.806 177.857 176.000 0.085 0.000 0.970 201 Q CA 1.706 57.541 55.803 0.053 0.000 0.855 201 Q CB -0.185 28.576 28.738 0.038 0.000 0.911 201 Q HN 0.549 nan 8.270 nan 0.000 0.438 202 Q N -1.054 118.776 119.800 0.050 0.000 2.224 202 Q HA -0.032 4.385 4.340 0.129 0.000 0.203 202 Q C 1.537 177.595 176.000 0.097 0.000 0.970 202 Q CA 1.191 57.030 55.803 0.059 0.000 0.865 202 Q CB 0.044 28.805 28.738 0.038 0.000 0.922 202 Q HN 0.453 nan 8.270 nan 0.000 0.445 203 M N -0.643 119.044 119.600 0.145 0.000 2.495 203 M HA 0.090 4.647 4.480 0.129 0.000 0.237 203 M C 0.458 176.899 176.300 0.235 0.000 1.131 203 M CA -0.001 55.414 55.300 0.191 0.000 1.032 203 M CB 0.804 33.553 32.600 0.249 0.000 1.513 203 M HN -0.121 nan 8.290 nan 0.000 0.488 204 S N -0.031 115.831 115.700 0.269 0.000 2.537 204 S HA 0.223 4.770 4.470 0.129 0.000 0.301 204 S C 0.196 174.899 174.600 0.171 0.000 1.092 204 S CA -0.751 57.618 58.200 0.281 0.000 1.048 204 S CB 1.105 64.603 63.200 0.498 0.000 1.053 204 S HN 0.152 nan 8.310 nan 0.000 0.501 205 D N 1.052 121.532 120.400 0.132 0.000 2.339 205 D HA 0.056 4.774 4.640 0.129 0.000 0.217 205 D C 0.111 176.437 176.300 0.042 0.000 1.050 205 D CA 0.408 54.450 54.000 0.071 0.000 0.856 205 D CB -0.036 40.796 40.800 0.052 0.000 0.922 205 D HN 0.591 nan 8.370 nan 0.000 0.518 206 H N 1.463 120.497 119.070 -0.060 0.000 2.473 206 H HA 0.213 4.846 4.556 0.128 0.000 0.327 206 H C -0.187 174.963 175.328 -0.298 0.000 1.105 206 H CA -0.461 55.449 56.048 -0.231 0.000 1.280 206 H CB 1.198 30.723 29.762 -0.394 0.000 1.450 206 H HN -0.179 nan 8.280 nan 0.000 0.492 207 R N 5.714 125.708 120.500 -0.843 0.000 2.210 207 R HA 0.084 4.501 4.340 0.129 0.000 0.338 207 R C -1.298 174.655 176.300 -0.579 0.000 1.062 207 R CA -0.379 55.417 56.100 -0.506 0.000 0.902 207 R CB -0.272 29.815 30.300 -0.354 0.000 1.050 207 R HN 0.505 nan 8.270 nan 0.000 0.461 208 Y N 2.325 122.585 120.300 -0.066 0.000 2.299 208 Y HA 0.145 4.774 4.550 0.133 0.000 0.326 208 Y C 0.739 176.616 175.900 -0.039 0.000 1.164 208 Y CA -0.168 57.936 58.100 0.007 0.000 1.234 208 Y CB 0.955 39.440 38.460 0.042 0.000 1.219 208 Y HN 0.467 nan 8.280 nan 0.000 0.497 209 D N 2.174 122.648 120.400 0.124 0.000 2.329 209 D HA 0.278 4.996 4.640 0.129 0.000 0.246 209 D C -0.640 175.693 176.300 0.055 0.000 1.111 209 D CA -0.342 53.691 54.000 0.056 0.000 0.941 209 D CB 1.418 42.235 40.800 0.029 0.000 1.169 209 D HN 0.321 nan 8.370 nan 0.000 0.441 210 K N 0.329 120.737 120.400 0.013 0.000 2.316 210 K HA 0.500 4.898 4.320 0.129 0.000 0.251 210 K C -0.956 175.621 176.600 -0.038 0.000 0.934 210 K CA -0.739 55.540 56.287 -0.012 0.000 0.802 210 K CB 1.858 34.344 32.500 -0.022 0.000 1.171 210 K HN 0.142 nan 8.250 nan 0.000 0.426 211 L N 2.068 123.254 121.223 -0.062 0.000 2.337 211 L HA 0.426 4.843 4.340 0.129 0.000 0.269 211 L C -1.112 175.676 176.870 -0.137 0.000 1.018 211 L CA 0.112 54.881 54.840 -0.118 0.000 0.876 211 L CB 1.112 43.079 42.059 -0.153 0.000 1.236 211 L HN 0.564 nan 8.230 nan 0.000 0.436 212 T N 4.427 118.907 114.554 -0.124 0.000 2.771 212 T HA 0.593 5.020 4.350 0.129 0.000 0.291 212 T C -0.242 174.376 174.700 -0.138 0.000 0.954 212 T CA -0.329 61.708 62.100 -0.106 0.000 1.045 212 T CB 1.152 69.974 68.868 -0.077 0.000 0.917 212 T HN 0.453 nan 8.240 nan 0.000 0.484 213 V N 2.069 121.909 119.914 -0.123 0.000 2.769 213 V HA 0.627 4.825 4.120 0.129 0.000 0.312 213 V C -2.172 173.878 176.094 -0.074 0.000 1.061 213 V CA -2.446 59.780 62.300 -0.123 0.000 0.931 213 V CB 2.091 33.827 31.823 -0.145 0.000 1.010 213 V HN 0.480 nan 8.190 nan 0.000 0.433 214 P HA 0.072 nan 4.420 nan 0.000 0.227 214 P C -0.178 177.098 177.300 -0.040 0.000 1.161 214 P CA 0.744 63.823 63.100 -0.036 0.000 0.788 214 P CB 0.309 32.001 31.700 -0.013 0.000 0.822 215 D N 0.893 121.247 120.400 -0.077 0.000 2.392 215 D HA 0.069 4.786 4.640 0.129 0.000 0.228 215 D C 0.385 176.581 176.300 -0.173 0.000 1.074 215 D CA -0.356 53.548 54.000 -0.159 0.000 0.838 215 D CB 1.544 42.124 40.800 -0.366 0.000 1.067 215 D HN -0.162 nan 8.370 nan 0.000 0.511 216 D N 0.772 121.116 120.400 -0.093 0.000 2.116 216 D HA -0.175 4.543 4.640 0.129 0.000 0.193 216 D C 1.950 178.233 176.300 -0.028 0.000 0.998 216 D CA 1.372 55.363 54.000 -0.014 0.000 0.836 216 D CB -0.074 40.754 40.800 0.047 0.000 0.951 216 D HN 0.372 nan 8.370 nan 0.000 0.449 217 T N -0.864 113.620 114.554 -0.117 0.000 2.995 217 T HA 0.016 4.443 4.350 0.129 0.000 0.269 217 T C 1.646 176.261 174.700 -0.142 0.000 1.091 217 T CA 1.214 63.258 62.100 -0.094 0.000 1.128 217 T CB -0.186 68.657 68.868 -0.041 0.000 0.891 217 T HN 0.104 nan 8.240 nan 0.000 0.492 218 A N 0.110 122.752 122.820 -0.297 0.000 2.206 218 A HA 0.561 4.959 4.320 0.129 0.000 0.211 218 A C 2.405 180.060 177.584 0.118 0.000 1.158 218 A CA 1.064 53.033 52.037 -0.112 0.000 0.761 218 A CB -0.688 18.211 19.000 -0.168 0.000 0.801 218 A HN 0.615 nan 8.150 nan 0.000 0.473 219 A N -0.080 122.780 122.820 0.067 0.000 2.206 219 A HA 0.007 4.405 4.320 0.129 0.000 0.211 219 A C 1.074 178.732 177.584 0.124 0.000 1.158 219 A CA 0.213 52.321 52.037 0.118 0.000 0.761 219 A CB -0.344 18.702 19.000 0.076 0.000 0.801 219 A HN 0.476 nan 8.150 nan 0.000 0.473 220 N N 0.898 119.651 118.700 0.089 0.000 2.420 220 N HA 0.331 5.148 4.740 0.129 0.000 0.249 220 N C -0.590 174.975 175.510 0.091 0.000 1.033 220 N CA 0.363 53.456 53.050 0.072 0.000 0.944 220 N CB 0.757 39.269 38.487 0.043 0.000 1.113 220 N HN 0.519 nan 8.380 nan 0.000 0.502 221 C N 2.520 121.881 119.300 0.101 0.000 3.285 221 C HA 0.700 5.238 4.460 0.129 0.000 0.320 221 C C -0.515 174.535 174.990 0.100 0.000 1.411 221 C CA -1.060 58.008 59.018 0.082 0.000 1.429 221 C CB 0.454 28.241 27.740 0.078 0.000 1.812 221 C HN 0.565 nan 8.230 nan 0.000 0.454 222 I N 1.600 122.219 120.570 0.082 0.000 2.410 222 I HA 0.330 4.577 4.170 0.129 0.000 0.286 222 I C -1.148 175.030 176.117 0.102 0.000 1.009 222 I CA -0.287 61.057 61.300 0.073 0.000 1.111 222 I CB 1.269 39.274 38.000 0.008 0.000 1.262 222 I HN 0.766 nan 8.210 nan 0.000 0.443 223 Y N 7.972 128.284 120.300 0.021 0.000 2.320 223 Y HA 0.723 5.346 4.550 0.121 0.000 0.334 223 Y C -1.398 174.456 175.900 -0.076 0.000 1.055 223 Y CA -0.534 57.583 58.100 0.028 0.000 1.143 223 Y CB 0.939 39.459 38.460 0.099 0.000 1.193 223 Y HN 0.391 nan 8.280 nan 0.000 0.477 224 L N 5.135 125.837 121.223 -0.868 0.000 2.409 224 L HA 0.406 4.823 4.340 0.129 0.000 0.262 224 L C -0.885 175.427 176.870 -0.930 0.000 0.992 224 L CA -0.744 53.639 54.840 -0.762 0.000 0.817 224 L CB 2.270 44.104 42.059 -0.376 0.000 1.350 224 L HN 0.678 nan 8.230 nan 0.000 0.411 225 N N 2.031 120.346 118.700 -0.640 0.000 2.469 225 N HA 0.558 5.376 4.740 0.129 0.000 0.253 225 N C -1.397 173.998 175.510 -0.191 0.000 0.970 225 N CA -0.464 52.373 53.050 -0.355 0.000 0.940 225 N CB 0.743 39.089 38.487 -0.235 0.000 1.128 225 N HN 0.391 nan 8.380 nan 0.000 0.503 226 I N 5.273 125.768 120.570 -0.125 0.000 2.406 226 I HA 0.289 4.536 4.170 0.129 0.000 0.290 226 I C -1.599 174.494 176.117 -0.040 0.000 0.999 226 I CA -2.361 58.886 61.300 -0.088 0.000 1.124 226 I CB 1.426 39.370 38.000 -0.093 0.000 1.289 226 I HN 0.428 nan 8.210 nan 0.000 0.441 227 P HA -0.182 nan 4.420 nan 0.000 0.217 227 P C 1.135 178.431 177.300 -0.006 0.000 1.158 227 P CA 1.649 64.742 63.100 -0.012 0.000 0.887 227 P CB 0.304 31.994 31.700 -0.016 0.000 0.792 228 S N -3.391 112.301 115.700 -0.014 0.000 2.568 228 S HA 0.275 4.823 4.470 0.129 0.000 0.232 228 S C 1.140 175.736 174.600 -0.006 0.000 0.975 228 S CA -0.262 57.932 58.200 -0.009 0.000 0.949 228 S CB -0.144 63.048 63.200 -0.013 0.000 0.829 228 S HN 0.115 nan 8.310 nan 0.000 0.479 229 K N 0.318 120.715 120.400 -0.005 0.000 2.474 229 K HA 0.460 4.857 4.320 0.129 0.000 0.202 229 K C 1.142 177.756 176.600 0.024 0.000 1.248 229 K CA 0.390 56.678 56.287 0.002 0.000 0.946 229 K CB 0.886 33.380 32.500 -0.011 0.000 1.102 229 K HN 0.421 nan 8.250 nan 0.000 0.541 230 G N 1.518 110.342 108.800 0.040 0.000 2.481 230 G HA2 -0.253 3.784 3.960 0.129 0.000 0.230 230 G HA3 -0.253 3.784 3.960 0.129 0.000 0.230 230 G C -0.923 174.083 174.900 0.176 0.000 1.210 230 G CA -0.564 44.605 45.100 0.116 0.000 0.936 230 G HN 0.395 nan 8.290 nan 0.000 0.583 231 H N 0.354 119.420 119.070 -0.006 0.000 3.004 231 H HA 0.418 5.051 4.556 0.129 0.000 0.267 231 H C -0.041 175.339 175.328 0.088 0.000 1.165 231 H CA -0.247 55.825 56.048 0.040 0.000 1.450 231 H CB 0.637 30.396 29.762 -0.005 0.000 1.488 231 H HN 0.360 nan 8.280 nan 0.000 0.478 232 V N 5.070 125.031 119.914 0.078 0.000 2.547 232 V HA 0.218 4.416 4.120 0.129 0.000 0.299 232 V C -0.263 175.938 176.094 0.178 0.000 1.040 232 V CA -0.774 61.582 62.300 0.094 0.000 0.913 232 V CB 2.091 33.884 31.823 -0.050 0.000 0.992 232 V HN 0.421 nan 8.190 nan 0.000 0.449 233 L N 5.228 126.584 121.223 0.221 0.000 2.441 233 L HA 0.613 5.031 4.340 0.129 0.000 0.270 233 L C -1.171 175.755 176.870 0.094 0.000 0.973 233 L CA -0.194 54.770 54.840 0.207 0.000 0.842 233 L CB 1.600 43.799 42.059 0.235 0.000 1.239 233 L HN 0.473 nan 8.230 nan 0.000 0.406 234 L N 5.834 127.062 121.223 0.007 0.000 2.290 234 L HA 0.552 4.970 4.340 0.129 0.000 0.284 234 L C -0.263 176.549 176.870 -0.097 0.000 1.078 234 L CA 0.069 54.856 54.840 -0.087 0.000 0.815 234 L CB 0.661 42.661 42.059 -0.099 0.000 1.162 234 L HN 0.821 nan 8.230 nan 0.000 0.435 235 H N 1.224 120.160 119.070 -0.224 0.000 2.985 235 H HA 0.730 5.352 4.556 0.110 0.000 0.360 235 H C -0.658 174.536 175.328 -0.223 0.000 1.221 235 H CA -1.278 54.516 56.048 -0.423 0.000 1.121 235 H CB 0.880 29.990 29.762 -1.086 0.000 1.854 235 H HN 0.234 nan 8.280 nan 0.000 0.551 236 R N 0.677 121.176 120.500 -0.001 0.000 2.694 236 R HA 0.209 4.626 4.340 0.129 0.000 0.268 236 R C 0.080 176.483 176.300 0.171 0.000 1.061 236 R CA 0.225 56.396 56.100 0.118 0.000 1.133 236 R CB 0.291 30.760 30.300 0.281 0.000 1.020 236 R HN 0.963 nan 8.270 nan 0.000 0.475 237 T N -1.240 113.374 114.554 0.101 0.000 2.882 237 T HA 0.196 4.624 4.350 0.129 0.000 0.287 237 T C -1.643 173.138 174.700 0.136 0.000 1.014 237 T CA -1.589 60.559 62.100 0.080 0.000 1.049 237 T CB 1.110 69.988 68.868 0.018 0.000 1.001 237 T HN 0.243 nan 8.240 nan 0.000 0.525 238 P HA -0.079 nan 4.420 nan 0.000 0.218 238 P C 1.290 178.624 177.300 0.058 0.000 1.149 238 P CA 1.003 64.169 63.100 0.109 0.000 0.817 238 P CB 0.076 31.834 31.700 0.095 0.000 0.785 239 E N 0.407 120.623 120.200 0.027 0.000 2.106 239 E HA -0.186 4.241 4.350 0.129 0.000 0.192 239 E C 1.726 178.292 176.600 -0.057 0.000 0.984 239 E CA 0.995 57.389 56.400 -0.009 0.000 0.806 239 E CB -0.107 29.584 29.700 -0.015 0.000 0.750 239 E HN 0.277 nan 8.360 nan 0.000 0.458 240 E N -1.069 119.081 120.200 -0.082 0.000 2.086 240 E HA -0.063 4.365 4.350 0.129 0.000 0.190 240 E C -0.110 176.192 176.600 -0.497 0.000 0.975 240 E CA 0.617 56.854 56.400 -0.272 0.000 0.813 240 E CB 0.313 29.892 29.700 -0.202 0.000 0.768 240 E HN 0.274 nan 8.360 nan 0.000 0.457 241 Y N -0.056 120.285 120.300 0.068 0.000 2.544 241 Y HA 0.169 4.753 4.550 0.056 0.000 0.347 241 Y C -1.961 173.988 175.900 0.082 0.000 1.089 241 Y CA -1.714 56.432 58.100 0.076 0.000 1.230 241 Y CB 1.468 39.986 38.460 0.097 0.000 1.101 241 Y HN 0.042 nan 8.280 nan 0.000 0.641 242 P HA -0.174 nan 4.420 nan 0.000 0.217 242 P C 0.907 178.280 177.300 0.121 0.000 1.150 242 P CA 1.592 64.764 63.100 0.119 0.000 0.832 242 P CB 0.631 32.374 31.700 0.072 0.000 0.787 243 E N -0.230 120.044 120.200 0.124 0.000 2.216 243 E HA -0.019 4.408 4.350 0.129 0.000 0.192 243 E C 2.170 178.815 176.600 0.074 0.000 0.988 243 E CA 0.771 57.220 56.400 0.083 0.000 0.834 243 E CB -0.747 28.994 29.700 0.068 0.000 0.772 243 E HN 0.254 nan 8.360 nan 0.000 0.479 244 S N 0.869 116.643 115.700 0.124 0.000 2.395 244 S HA 0.028 4.575 4.470 0.129 0.000 0.225 244 S C 2.040 176.743 174.600 0.171 0.000 1.027 244 S CA 0.697 58.959 58.200 0.104 0.000 0.965 244 S CB 0.012 63.292 63.200 0.133 0.000 0.812 244 S HN 0.372 nan 8.310 nan 0.000 0.482 245 A N 2.025 124.983 122.820 0.230 0.000 1.972 245 A HA -0.128 4.269 4.320 0.129 0.000 0.219 245 A C 1.972 179.625 177.584 0.114 0.000 1.169 245 A CA 1.406 53.580 52.037 0.228 0.000 0.635 245 A CB -0.420 18.718 19.000 0.230 0.000 0.810 245 A HN 0.433 nan 8.150 nan 0.000 0.446 246 K N -0.458 119.986 120.400 0.072 0.000 2.152 246 K HA -0.081 4.316 4.320 0.129 0.000 0.206 246 K C 1.792 178.380 176.600 -0.020 0.000 1.048 246 K CA 1.371 57.675 56.287 0.029 0.000 0.933 246 K CB -0.292 32.222 32.500 0.023 0.000 0.721 246 K HN 0.356 nan 8.250 nan 0.000 0.447 247 V N 0.263 120.134 119.914 -0.072 0.000 2.323 247 V HA -0.235 3.963 4.120 0.129 0.000 0.244 247 V C 1.806 177.763 176.094 -0.227 0.000 1.041 247 V CA 1.573 63.767 62.300 -0.175 0.000 1.025 247 V CB -0.593 31.066 31.823 -0.274 0.000 0.656 247 V HN 0.234 nan 8.190 nan 0.000 0.451 248 Y N 0.832 121.015 120.300 -0.196 0.000 2.207 248 Y HA -0.228 4.412 4.550 0.150 0.000 0.287 248 Y C 2.578 178.330 175.900 -0.247 0.000 1.156 248 Y CA 1.780 59.678 58.100 -0.338 0.000 1.182 248 Y CB -0.271 37.721 38.460 -0.780 0.000 0.979 248 Y HN 0.317 nan 8.280 nan 0.000 0.521 249 E N 0.124 120.313 120.200 -0.019 0.000 2.265 249 E HA -0.180 4.247 4.350 0.129 0.000 0.196 249 E C 1.689 178.302 176.600 0.021 0.000 0.996 249 E CA 0.809 57.222 56.400 0.023 0.000 0.832 249 E CB -0.109 29.620 29.700 0.048 0.000 0.756 249 E HN 0.464 nan 8.360 nan 0.000 0.491 250 K N 0.390 120.787 120.400 -0.005 0.000 2.439 250 K HA -0.010 4.388 4.320 0.129 0.000 0.197 250 K C 0.337 176.951 176.600 0.023 0.000 1.041 250 K CA 0.347 56.635 56.287 0.002 0.000 0.970 250 K CB 0.088 32.575 32.500 -0.021 0.000 0.773 250 K HN 0.135 nan 8.250 nan 0.000 0.479 251 L N 2.377 123.619 121.223 0.032 0.000 2.395 251 L HA 0.078 4.496 4.340 0.129 0.000 0.268 251 L C 0.742 177.698 176.870 0.144 0.000 1.223 251 L CA -0.303 54.592 54.840 0.091 0.000 1.093 251 L CB 0.190 42.269 42.059 0.033 0.000 1.349 251 L HN -0.112 nan 8.230 nan 0.000 0.427 252 K N 0.980 121.446 120.400 0.110 0.000 2.525 252 K HA -0.063 4.334 4.320 0.129 0.000 0.192 252 K C 1.079 177.744 176.600 0.107 0.000 1.029 252 K CA 0.393 56.738 56.287 0.097 0.000 1.029 252 K CB -0.081 32.454 32.500 0.060 0.000 0.814 252 K HN 0.585 nan 8.250 nan 0.000 0.503 253 D N -1.043 119.449 120.400 0.153 0.000 2.328 253 D HA -0.023 4.695 4.640 0.129 0.000 0.221 253 D C -0.163 176.195 176.300 0.097 0.000 1.072 253 D CA -0.044 54.014 54.000 0.097 0.000 0.850 253 D CB -0.101 40.743 40.800 0.074 0.000 0.922 253 D HN 0.108 nan 8.370 nan 0.000 0.516 254 H N -0.625 118.516 119.070 0.119 0.000 2.865 254 H HA 0.372 5.009 4.556 0.136 0.000 0.372 254 H C -0.532 174.874 175.328 0.130 0.000 1.173 254 H CA -0.875 55.278 56.048 0.174 0.000 1.147 254 H CB 1.712 31.606 29.762 0.220 0.000 1.805 254 H HN -0.128 nan 8.280 nan 0.000 0.553 255 M N 3.442 123.195 119.600 0.255 0.000 2.135 255 M HA 0.248 4.805 4.480 0.129 0.000 0.345 255 M C -1.411 174.998 176.300 0.182 0.000 1.340 255 M CA -0.268 55.131 55.300 0.165 0.000 1.162 255 M CB -0.367 32.293 32.600 0.100 0.000 1.570 255 M HN 0.483 nan 8.290 nan 0.000 0.454 256 L N 6.764 128.092 121.223 0.175 0.000 2.292 256 L HA 0.489 4.906 4.340 0.129 0.000 0.284 256 L C -0.465 176.463 176.870 0.096 0.000 1.065 256 L CA -0.372 54.592 54.840 0.205 0.000 0.806 256 L CB 1.188 43.419 42.059 0.287 0.000 1.175 256 L HN 0.634 nan 8.230 nan 0.000 0.431 257 I N 4.494 125.057 120.570 -0.012 0.000 2.466 257 I HA 0.293 4.541 4.170 0.129 0.000 0.279 257 I C -2.375 173.519 176.117 -0.371 0.000 1.033 257 I CA -1.970 59.250 61.300 -0.133 0.000 1.123 257 I CB 1.759 39.699 38.000 -0.100 0.000 1.237 257 I HN 0.288 nan 8.210 nan 0.000 0.460 258 P HA 0.152 nan 4.420 nan 0.000 0.271 258 P C -0.729 176.413 177.300 -0.263 0.000 1.220 258 P CA -0.085 62.690 63.100 -0.542 0.000 0.768 258 P CB 0.996 32.526 31.700 -0.283 0.000 0.848 259 V N 3.235 123.023 119.914 -0.208 0.000 2.525 259 V HA 0.223 4.420 4.120 0.129 0.000 0.299 259 V C 0.106 176.193 176.094 -0.012 0.000 1.034 259 V CA -0.542 61.717 62.300 -0.068 0.000 0.863 259 V CB 1.876 33.693 31.823 -0.011 0.000 0.999 259 V HN 0.417 nan 8.190 nan 0.000 0.423 260 S N 3.304 119.007 115.700 0.004 0.000 2.564 260 S HA 0.246 4.794 4.470 0.129 0.000 0.278 260 S C 0.670 175.292 174.600 0.036 0.000 1.333 260 S CA -0.111 58.098 58.200 0.014 0.000 1.048 260 S CB 0.447 63.648 63.200 0.001 0.000 0.900 260 S HN 0.876 nan 8.310 nan 0.000 0.505 261 N N 0.045 118.769 118.700 0.040 0.000 2.261 261 N HA 0.037 4.854 4.740 0.129 0.000 0.241 261 N C 1.233 176.772 175.510 0.048 0.000 1.374 261 N CA 0.492 53.570 53.050 0.047 0.000 0.802 261 N CB 0.147 38.676 38.487 0.071 0.000 1.339 261 N HN 0.447 nan 8.380 nan 0.000 0.498 262 S N -0.283 115.432 115.700 0.024 0.000 2.383 262 S HA -0.133 4.414 4.470 0.129 0.000 0.229 262 S C 1.512 176.128 174.600 0.027 0.000 1.030 262 S CA 0.916 59.124 58.200 0.013 0.000 1.002 262 S CB -0.174 63.014 63.200 -0.021 0.000 0.829 262 S HN 0.209 nan 8.310 nan 0.000 0.467 263 E N 1.724 121.938 120.200 0.024 0.000 2.072 263 E HA 0.091 4.519 4.350 0.129 0.000 0.190 263 E C 2.207 178.849 176.600 0.069 0.000 0.982 263 E CA 0.819 57.239 56.400 0.033 0.000 0.803 263 E CB -0.543 29.161 29.700 0.007 0.000 0.755 263 E HN 0.553 nan 8.360 nan 0.000 0.453 264 L N 0.862 122.137 121.223 0.088 0.000 2.291 264 L HA -0.080 4.337 4.340 0.129 0.000 0.214 264 L C 2.473 179.428 176.870 0.143 0.000 1.120 264 L CA 0.721 55.668 54.840 0.179 0.000 0.799 264 L CB -0.278 41.937 42.059 0.260 0.000 0.925 264 L HN 0.153 nan 8.230 nan 0.000 0.446 265 E N 0.957 121.212 120.200 0.093 0.000 2.265 265 E HA -0.221 4.207 4.350 0.129 0.000 0.196 265 E C 1.874 178.510 176.600 0.061 0.000 0.996 265 E CA 0.837 57.280 56.400 0.072 0.000 0.832 265 E CB 0.194 29.956 29.700 0.103 0.000 0.756 265 E HN 0.423 nan 8.360 nan 0.000 0.491 266 K N 0.073 120.514 120.400 0.067 0.000 2.211 266 K HA -0.106 4.291 4.320 0.129 0.000 0.204 266 K C 1.584 178.218 176.600 0.058 0.000 1.047 266 K CA 1.308 57.630 56.287 0.058 0.000 0.935 266 K CB 0.125 32.661 32.500 0.059 0.000 0.728 266 K HN 0.161 nan 8.250 nan 0.000 0.452 267 V N -2.115 117.845 119.914 0.077 0.000 2.982 267 V HA 0.176 4.374 4.120 0.129 0.000 0.368 267 V C -0.693 175.381 176.094 -0.034 0.000 1.350 267 V CA -0.402 61.939 62.300 0.068 0.000 1.251 267 V CB -0.309 31.615 31.823 0.168 0.000 1.284 267 V HN 0.181 nan 8.190 nan 0.000 0.533 268 D N 0.026 120.393 120.400 -0.055 0.000 3.059 268 D HA -0.142 4.575 4.640 0.129 0.000 0.220 268 D C 0.835 176.992 176.300 -0.239 0.000 1.169 268 D CA 1.553 55.482 54.000 -0.118 0.000 0.902 268 D CB -1.284 39.433 40.800 -0.139 0.000 1.116 268 D HN 0.892 nan 8.370 nan 0.000 0.417 269 G N 0.420 109.042 108.800 -0.296 0.000 2.338 269 G HA2 0.530 4.568 3.960 0.129 0.000 0.295 269 G HA3 0.530 4.568 3.960 0.129 0.000 0.295 269 G C 0.469 175.306 174.900 -0.106 0.000 1.132 269 G CA -0.435 44.374 45.100 -0.485 0.000 0.922 269 G HN 0.140 nan 8.290 nan 0.000 0.427 270 L N 1.824 123.001 121.223 -0.076 0.000 2.347 270 L HA 0.402 4.820 4.340 0.129 0.000 0.268 270 L C 1.683 178.589 176.870 0.060 0.000 1.019 270 L CA -1.074 53.778 54.840 0.021 0.000 0.806 270 L CB 1.158 43.232 42.059 0.024 0.000 1.339 270 L HN 0.394 nan 8.230 nan 0.000 0.463 271 L N -0.166 121.115 121.223 0.096 0.000 2.012 271 L HA -0.124 4.294 4.340 0.129 0.000 0.210 271 L C 1.589 178.587 176.870 0.213 0.000 1.073 271 L CA 1.337 56.280 54.840 0.171 0.000 0.748 271 L CB -0.735 41.435 42.059 0.187 0.000 0.891 271 L HN 0.870 nan 8.230 nan 0.000 0.431 275 S N 0.145 116.006 115.700 0.268 0.000 2.570 275 S HA 0.829 5.376 4.470 0.129 0.000 0.270 275 S C -1.200 173.478 174.600 0.130 0.000 1.149 275 S CA -0.753 57.575 58.200 0.213 0.000 0.837 275 S CB 2.102 65.430 63.200 0.213 0.000 1.124 275 S HN 0.058 nan 8.310 nan 0.000 0.465 276 V N 2.240 122.208 119.914 0.091 0.000 2.444 276 V HA 0.463 4.660 4.120 0.129 0.000 0.294 276 V C -0.677 175.439 176.094 0.037 0.000 1.022 276 V CA -0.574 61.761 62.300 0.058 0.000 0.850 276 V CB 1.175 33.031 31.823 0.055 0.000 0.992 276 V HN 0.852 nan 8.190 nan 0.000 0.426 277 L N 6.021 127.253 121.223 0.014 0.000 2.325 277 L HA 0.650 5.067 4.340 0.129 0.000 0.279 277 L C -0.780 176.084 176.870 -0.009 0.000 1.054 277 L CA -0.346 54.489 54.840 -0.007 0.000 0.804 277 L CB 1.550 43.583 42.059 -0.042 0.000 1.200 277 L HN 0.471 nan 8.230 nan 0.000 0.436 278 I N 2.234 122.809 120.570 0.010 0.000 2.582 278 I HA 0.298 4.546 4.170 0.129 0.000 0.292 278 I C -0.495 175.636 176.117 0.023 0.000 1.066 278 I CA -0.355 60.949 61.300 0.005 0.000 1.053 278 I CB 1.989 39.989 38.000 0.000 0.000 1.241 278 I HN 0.392 nan 8.210 nan 0.000 0.421 279 N N 5.520 124.218 118.700 -0.003 0.000 2.501 279 N HA 0.317 5.135 4.740 0.129 0.000 0.245 279 N C -1.193 174.324 175.510 0.012 0.000 0.974 279 N CA -0.422 52.636 53.050 0.013 0.000 0.941 279 N CB 0.885 39.366 38.487 -0.010 0.000 1.122 279 N HN 0.358 nan 8.380 nan 0.000 0.507 280 K N 3.184 123.606 120.400 0.037 0.000 2.206 280 K HA 0.236 4.633 4.320 0.129 0.000 0.264 280 K C -0.194 176.425 176.600 0.032 0.000 0.967 280 K CA -0.528 55.757 56.287 -0.002 0.000 0.844 280 K CB 1.637 34.079 32.500 -0.097 0.000 1.099 280 K HN 0.799 nan 8.250 nan 0.000 0.441 281 K N 0.000 120.410 120.400 0.017 0.000 2.780 281 K HA 0.000 4.397 4.320 0.129 0.000 0.191 281 K CA 0.000 56.300 56.287 0.022 0.000 0.838 281 K CB 0.000 32.514 32.500 0.023 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543